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  • 1990-1994  (1,988)
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  • 1
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    Facets for the Multiple Knapsack Problem. (1993)
    Details
    Publication Date: 2014-02-26
    Description: In this paper we consider the multiple knapsack problem which is defined as follows: given a set $N$ of items with weights $f_i$, $i \in N$, a set $M$ of knapsacks with capacities $F_k$, $k \in M$, and a profit function $c_{ik}, i \in N, k \in M$; find an assignment of a subset of the set of items to the set of knapsacks that yields maximum profit (or minimum cost). With every instance of this problem we associate a polyhedron whose vertices are in one to one correspondence to the feasible solutions of the instance. This polytope is the subject of our investigations. In particular, we present several new classes of inequalities and work out necessary and sufficient conditions under which the corresponding inequality defines a facet. Some of these conditions involve only properties of certain knapsack constraints, and hence, apply to the generalized assignment polytope as well. The results presented here serve as the theoretical basis for solving practical problems. The algorithmic side of our study, i.e., separation algorithms, implementation details and computational experience with a branch and cut algorithm are discussed in the companion paper SC 93-07.
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  • 2
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    A Study of Lanczos-Type Iterations for Symmetric Indefinite Linear Systems (1993)
    Details
    Publication Date: 2014-02-26
    Description: The Lanczos iteration for symmetric indefinite linear systems seems to be well--known for quite a while. However, in order to modify it with the aim of improved performance, the present paper studies certain aspects in terms of an adjoint scalar three--term recurrence. Thus, at least a different view is opened. Moreover, an alternative $3n$--implementation in terms of the Euclidean orthogonal basis has been found that easily permits generalizations. The study is understood as a start--off for further numerical investigations and experiments.
    Keywords: ddc:000
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  • 3
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    Adaptive Multilevel-Methods for Obstacle Problems in Three Space Dimensions. (1993)
    Details
    Publication Date: 2020-10-02
    Description: We consider the discretization of obstacle problems for second order elliptic differential operators in three space dimensions by piecewise linear finite elements. Linearizing the discrete problems by suitable active set strategies, the resulting linear sub--problems are solved iteratively by preconditioned cg--iterations. We propose a variant of the BPX preconditioner and prove an $O(j)$ estimate for the resulting condition number. To allow for local mesh refinement we derive semi--local and local a posteriori error estimates. The theoretical results are illustrated by numerical computations.
    Keywords: ddc:000
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  • 4
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    Coxeter-associahedra. (1993)
    Details
    Publication Date: 2014-02-26
    Description: \def\KPA{\hbox{\rm KPA}}\def\A{{\rm A}}\def\KPW{\hbox{\rm KPW}}\def\W{{\rm W}}\def\B{{\rm B}} \def\D{{\rm D}} Recently M.~M.~Kapranov [Kap] defined a poset $\KPA_{n-1}$, called the {\it permuto-associahedron}, which is a hybrid between the face poset of the permutahedron and the associahedron. Its faces correspond to the partially parenthesized, ordered, partitions of the set $\{1,2,\ldots,n\}$, with a natural partial order. Kapranov showed that $\KPA_{n-1}$ is the face poset of a CW-ball, and explored its connection with a category-theoretic result of MacLane, Drinfeld's work on the Knizhnik-Zamolodchikov equations, and a certain moduli space of curves. He also asked the question of whether this CW-ball can be realized as a convex polytope. We show that this permuto-associahedron corresponds to the type $\A_{n-1}$ in a family of convex polytopes $\KPW$ associated to each of the classical Coxeter groups, $\W = \A_{n-1}, \B_n, \D_n$. The embedding of these polytopes relies on the secondary polytope construction of the associahedron due to Gel'fand, Kapranov, and Zelevinsky. Our proofs yield integral coordinates, with all vertices on a sphere, and include a complete description of the facet-defining inequalities. Also we show that for each $\W$, the dual polytope $\KPW^*$ is a refinement (as a CW-complex) of the Coxeter complex associated to $\W$, and a coarsening of the barycentric subdivision of the Coxeter complex. In the case $\W=\A_{n-1}$, this gives an elementary proof of Kapranov's original sphericity result.
    Keywords: ddc:000
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  • 5
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    Some Integer Programs Arising in the Design of Main Frame Computers. (1993)
    Details
    Publication Date: 2020-11-13
    Description: In this paper we describe and discuss a problem that arises in the (global) design of a main frame computer. The task is to assign certain functional units to a given number of so called multi chip modules or printed circuit boards taking into account many technical constraints and minimizing a complex objective function. We describe the real world problem. A thorough mathematical modelling of all aspects of this problem results in a rather complicated integer program that seems to be hopelessly difficult -- at least for the present state of integer programming technology. We introduce several relaxations of the general model, which are also $NP$-hard, but seem to be more easily accessible. The mathematical relations between the relaxations and the exact formulation of the problem are discussed as well.
    Keywords: ddc:000
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  • 6
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    Cascadic Conjugate Gradient Methods for Elliptic Partial Differential Equations I. Algorithm and Numerical Results. (1993)
    Details
    Publication Date: 2014-02-26
    Description: Cascadic conjugate gradient methods for the numerical solution of elliptic partial differential equations consists of Galerkin finite element methods as outer iteration and (possibly preconditioned) conjugate gradient methods as inner iteration. Both iterations are known to minimize the energy norm of the arising iterations errors. A simple but efficient strategy to control the discretization errors versus the PCG iteration errors in terms of energy error norms is derived and worked out in algorithmic detail. In a unified setting, the relative merits of different preconditioners versus the case of no preconditioning is compared. Surprisingly, it appears that the cascadic conjugate gradient method without any preconditioning is not only simplest but also fastest. The numerical results seem to indicate that the cascade principle in itself already realizes some kind of preconditioning. A theoretical explanation of these observations will be given in Part II of this paper.
    Keywords: ddc:000
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  • 7
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    Interpolation Spaces and Optimal Multilevel Preconditioners. (1993)
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    Publication Date: 2014-02-26
    Description: This paper throws light on the connection between the optimal condition number estimate for the BPX method and constructive approximation theory. We provide a machinery, which allows to understand the optimality as a consequence of an approximation property and an inverse inequality in $H^{1+\epsilon}$, $\epsilon 〉 0$. This machinery constructs so-called {\em approximation spaces}, which characterize a certain rate of approximation by finite elements and relates them with interpolation spaces, which characterize a certain smoothness.
    Keywords: ddc:000
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  • 8
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    Telebus-Disposition: Ein Konzept zur Serviceverbesserung bei gleichzeitiger Kostensenkung.[nur hausintern] (1993)
    Details
    Publication Date: 2020-08-05
    Description: "`Telebus"' ist der soziale Behindertenfahrdienst im Land Berlin. Das Telebus-Forschungsprojekt des Konrad-Zuse-Zentrums für Informationstechnik (ZIB) hat das Ziel, den Fahrdienst (insbesondere die Disposition der Telebusse) zu verbessern, d.h. kundenfreundlicher zu gestalten und gleichzeitig billiger zu machen. In diesem Bericht werden die bisherigen Ergebnisse dargestellt und weitere Möglichkeiten zur Verbesserung des Service und zur Reduzierung der Kosten skizziert. \originalTeX
    Keywords: ddc:000
    Language: German
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  • 9
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    Lectures on Polytopes. (1993)
    Details
    Publication Date: 2014-02-26
    Description: These lecture notes have several aims: \begin{itemize} \item to give an introduction to some basic facts about convex polytopes, with an emphasis on the basic methods that yield them (Fourier-Motzkin elimination, Schlegel diagrams, shellability, Gale transforms and oriented matroids), \item to discuss some important examples and elegant constructions (cyclic and neighborly polytopes, zonotopes, Minkowski sums, permutahedra and associahedra, fiber polytopes, the Lawrence construction) \item and to illustrate why polytope theory is exciting, with highlights like Kalai's new diameter bounds, the construction of non-rational polytopes, the Bohne-Dress tiling theorem, shellability and the upper bound theorem, .... \end{itemize} For several of these topics the decisive break-through is very recent, which suggests that there is much more discovered.
    Keywords: ddc:000
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  • 10
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    GRAZIL - Beschreibung der Version 6.0 des Plotpaketes. (1993)
    Details
    Publication Date: 2020-03-11
    Description: GRAZIL ist ein interaktives Programmpaket zur grafischen Darstellung von zwei-dimensionalen Kurvenverläufen. Dem Benutzer stehen zahlreiche Kommandos und ein grafisches User-Interface zum Gestalten des Layouts der Zeichnung zur Verfügung. Die Eingabedaten müssen dem GRAZIL-Eingabe-Format genügen. Somit wird eine hohe Flexibilität und eine gro\"se Bandbreite der Einsatzmöglichkeiten erreicht. GRAZIL wurde mit der grafischen Grundsoftware GKS entwickelt. Dadurch kann ein breites Rechner- und Ausgabegerätespektrum genutzt werden.
    Keywords: ddc:000
    Language: German
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  • 11
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    Kaskade Manual - Version 2.0. (1993)
    Details
    Publication Date: 2019-05-10
    Description: The KASKADE toolbox defines an interface to a set of C subroutines which can be used to implement adaptive multilevel Finite Element Methods solving systems of elliptic equations in two and three space dimensions. The manual contains the description of the data structures and subroutines. The main modules of the toolbox are a runtime environment, triangulation and node handling, assembling, direct and iterative solvers for the linear systems, error estimators, refinement strategies, and graphic utilities. Additionally, we included appendices on the basic command language interface, on file formats, and on the definition of the partial differential equations which can be solved. The software is available on the ZIB ftp--server {\tt elib} in the directory {\tt pub/kaskade}. TR 93--5 supersedes TR 89--4 and TR 89--05.
    Keywords: ddc:000
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  • 12
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    Volume Rendering - Mathematicals Models and Algorithmic Aspects. (1993)
    Details
    Publication Date: 2020-10-02
    Description: In this paper various algorithms for rendering gaseous phenomena are reviewed. In computer graphics such algorithms are used to model natural scenes containing clouds, fog, flames and so on. On the other hand it has become an important technique in scientific visualization to display three dimensional scalar datasets as cloudy objects. Our emphasis is on this latter subject of so-called {\em direct volume rendering}. All algorithms will be discussed within the framework of linear transport theory. The equation of transfer is derived. This equation is suitable to describe the radiation field in a participating medium where absorption, emission, and scattering of light can occur. Almost all volume rendering algorithms can be shown to solve special cases of the equation of transfer. Related problems like the mapping from data values to model parameters or possible parallelization strategies will be discussed as well.
    Keywords: ddc:000
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  • 13
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    An Implementation of Extrapolation Codes in C++. (1993)
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    Publication Date: 2014-02-26
    Description: This report describes the new object oriented implementation of extrapolation codes {\sc Eulex, Eulsim, Difex} for ordinary differential equations. The resulting C++ class library provides a simple and flexible interface to these methods and incorporates advanced features like continuous output and order-stepsize freezing. The interface of the ODE classes allows in particular a user-defined solver for the linear systems occuring in the linearly implicit discretization scheme. The library also provides some classes for numerical objects such as vectors and (full) matrices. Due to the underlying data-view concept it is possible to access substructures without copying. In addition, we included several utility classes such as a timer and a minimal command language that may be useful in other contexts, too.
    Keywords: ddc:000
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  • 14
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    Materialien zur Euler-Vorlesung in Sanssouci. (1993)
    Details
    Publication Date: 2014-02-26
    Description: Aus dem Inhalt: Vorwort; Leonhard Euler - aus der Zeit seines Wirkens in Berlin; Introductory Remarks.
    Keywords: ddc:000
    Language: German
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  • 15
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    Cellular Structured Space (Rechnender Raum) and Physical Phenomena. (1993)
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    Publication Date: 2014-02-26
    Description: The problem of nonlocal correlation and symmetry in space is of great importance in physical phenomena like the \underline{Einstein-Poloski-Rosen-Paradox} and others. It is shown that in Cellular Automata (Rechnender Raum) the structure of the space offers solutions for such problems.
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  • 16
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    KARDOS - KAskade Reaction Diffusion One-dimensional System. (1993)
    Details
    Publication Date: 2014-02-26
    Description: A software package for the adaptive solution of time--dependent reaction--diffusion systems and linear elliptic systems in one space dimension is presented. The used algorithm is based on fundamental arguments in J.~Lang, A.~Walter: {\it A Finite Element Method Adaptive in Space and Time for Nonlinear Reaction--Diffusion Systems.} IMPACT of Computing in Science and Engineering, 4, p.~269--314 (1992). Here, only brief outlines of the algorithm are given. This software package is based on the KASKADE toolbox B.~Erdmann, J.~Lang, R.~Roitzsch: {\it KASKADE -- Manual.} To appear as Technical Report TR 93--5, Konrad--Zuse--Zentrum (ZIB) (1993).
    Keywords: ddc:000
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  • 17
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    Inexact Gauss Newton Methods for Parameter Dependent Nonlinear Problems. (1993)
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    Publication Date: 2014-02-27
    Description: A new approach to inexact Gauss Newton methods for the solution of underdetermined nonlinear problems is presented. It is based on a convergence theorem being invariant under affine transformations of the domain and results in an easily implementable accuracy matching strategy for the arising linear subproblems which guarantees the quadratic convergence. Thanks to the weak assumptions on the given nonlinear problem, the results provide a general framework for multilevel Newton and continuation methods. As an example, a new multilevel Newton h-p collocation method for boundary value problems of ordinary differential equations is developed. It combines the inexact Newton method with a linear collocation solver using adaptive refinement and variable orders. The performance of the resulting C++ class library {\sc Cocon} is demonstrated by some numerical examples including singular perturbed problems. In addition, the new method is applied to a realistic railway bogie model in which a branch of periodic solutions emanates from a branch of fixed points at a Hopf bifurcation.
    Keywords: ddc:000
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 18
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    Adaptive Linienmethoden für nichtlineare parabolische Systeme in einer Raumdimension. (1993)
    Details
    Publication Date: 2014-02-27
    Description: A new method for the numerical solution of highly nonlinear, coupled systems of parabolic differential equations in one space dimension is presented. The approach is based on a classical method of lines treatment. Time discretization is done by means of the semi--implicit Euler discretization. Space discretization is done with finite differences on non--uniform grids. Both basic discretizations are coupled with extrapolation techniques. With respect to time the extrapolation is of variable order whereas just one extrapolation step is done in space. Based on local error estimates for both, the time and the space discretization error, the accuracy of the numerical approximation is controlled and the discretization stepsizes are adapted automatically and simultaneously. Besides the local adaptation of the space grids after each integration step (static regridding), the grid may even move within each integration step (dynamic regridding). Thus, the whole algorithm has a high degree of adaptivity. Due to this fact, challenging problems from applications can be solved in an efficient and robust way.
    Keywords: ddc:000
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 19
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    Mechanical Theorem Proving in Projective Geometry. (1993)
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    Publication Date: 2014-02-26
    Description: We present an algorithm that is able to confirm projective incidence statements by carrying out calculations in the ring of all formal determinants (brackets) of a configuration. We will describe an implementation of this power and present a series of examples treated by the prover, including {\it Pappos' and Desargues' Theorems,} the {\it Sixteen Point Theorem, Saam's Theorem, }the {\it Bundle Condition,} the uniqueness of a harmonic Point and {\it Pascal's Theorem.}
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  • 20
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    Polyhedral and Computational Investigations for Designing Communication Networks with High Survivability Requirements. (1993)
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    Publication Date: 2020-12-14
    Description: We consider the important practical and theoretical problem of designing a low-cost communications network which can survive failures of certain network components. Our initial interest in this area was motivated by the need to design certain ``two-connected" survivable topologies for fiber optic communication networks of interest to the regional telephone companies. In this paper, we describe some polyhedral results for network design problems with higher connectivity requirements. We also report on some preliminary computational results for a cutting plane algorithm for various real-world and random problems with high connectivity requirements which shows promise for providing good solutions to these difficult problems. \def\NP{$\cal NP$}
    Keywords: ddc:000
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  • 21
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    On a Two-Dimensional Multilevel Adaptive Finite Element Method for the Time-Independent Schrödinger-Equation. (1993)
    Details
    Publication Date: 2014-02-26
    Description: The subject of this study is a multilevel Finite Element Method based on an error estimator and step by step grid refinement as an universal tool for solving time--independent Schrödinger--eigenvalue problems. Numerical results for standard problems appearing in vibrational motion and molecular electronic structure calculations are given and discussed.
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  • 22
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    Secondary Hopf Bifurcation Caused by Steady-State Steady-State Mode Interaction. (1993)
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    Publication Date: 2014-02-26
    Description: In two-parameter systems with symmetry two steady state bifurcation points of different symmetry types coalesce generically within one point. Under certain group theoretic conditions involving the action of the symmetry group on the kernels, we show that secondary Hopf bifurcation is borne by the mode interaction. We explain this phenomenon by using linear representation theory. For motivation an example with $D_3$-symmetry is investigated where the main properties causing the Hopf bifurcation are summarized.
    Keywords: ddc:000
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  • 23
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    Symmetric Hierarchical Polynomials for the h-p-Version of Finite Elements. (1993)
    Details
    Publication Date: 2021-03-19
    Description: Adaptive numerical methods using the $h$-$p$-version of finite elements require special kinds of shape functions. Desirable properties of them are symmetry, hierarchy and simple coupling. In a first step it is demonstrated that for standard polynomial vector spaces not all of these features can be obtained simultaneously. However, this is possible if these spaces are extended. Thus a new class of polynomial shape functions is derived, which is well-suited for the $p$- and $h$-$p$-version of finite elements on unstructured simplices. The construction is completed by minimizing the condition numbers of the arising finite element matrices. The new shape functions are compared with standard functions widely used in the literature.
    Keywords: ddc:000
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  • 24
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    A Posteriori Error Estimates for Elliptic Problems. (1993)
    Details
    Publication Date: 2019-05-10
    Description: {\def\enorm {\mathop{\mbox{\boldmath{$|\!|$}}}\nolimits} Let $u \in H$ be the exact solution of a given self--adjoint elliptic boundary value problem, which is approximated by some $\tilde{u} \in {\cal S}$, $\cal S$ being a suitable finite element space. Efficient and reliable a posteriori estimates of the error $\enorm u - \tilde{u}\enorm $, measuring the (local) quality of $\tilde{u}$, play a crucial role in termination criteria and in the adaptive refinement of the underlying mesh. A well--known class of error estimates can be derived systematically by localizing the discretized defect problem using domain decomposition techniques. In the present paper, we provide a guideline for the theoretical analysis of such error estimates. We further clarify the relation to other concepts. Our analysis leads to new error estimates, which are specially suited to three space dimensions. The theoretical results are illustrated by numerical computations.}
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  • 25
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    Algebraic Solution of Nonlinear Equation Systems in REDUCE. (1993)
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    Publication Date: 2014-02-26
    Description: The strategy for solving nonlinear equation systems automatically in the computer algebra system REDUCE is described. Kernel of the solver is a factoring Buchberger algorithm. Pre -- and postprocessors enable the use of the Gröbner techniques in a black box manner. In addition to polynomials equations with surds, trigonometric functions and separable transcendental functions are covered.
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  • 26
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    Wissenschaftliches Publizieren und Elektronische Fachinformation im Umbruch: ein Situationsbericht aus der Sicht der Mathematik. (1993)
    Details
    Publication Date: 2014-02-26
    Description: In diesem Aufsatz geben wir einen Bericht über den Stand der elektronischen Fachinformation in der Mathematik in Deutschland. Wir sehen diesen Bereich nicht als ein organisatorisch isoliertes Unterfangen, sondern eingebettet in weltweite Bestrebungen und Entwicklungen in der Informationstechnik, im wissenschaftlichen Publikationswesen und natürlich auch in der Mathematik selber. Unser Artikel endet mit einigen weitreichenden (und einigen Lesern möglicherweise spektakulär erscheinenden) Vorschlägen, die sowohl die Informationsanbieter (wie die Fachinformationszentren und Verlage), die öffentlichen Geldgeber als auch die mathematischen Organisationen (wie z.~B.~ die DMV und die mathematischen Fachbereiche) betreffen. Um den gegenwärtigen Zustand der elektronischen Fachinformation und unsere Gedanken zu diesem Thema adäquat beschreiben zu können, präsentieren wir eine breit angelegte Situationsanalyse. Wir stellen den gegenwärtigen Stand der technologischen Entwicklung im elektronischen Publizieren dar und skizzieren seine Auswirkungen. Wir beschreiben das Feld der Interessen und Kräfte im Bereich des mathematischen Publizierens. Wir geben einen kurzen historischen Abriss der Geschichte der Klassifikation und des Referatewesens und zeigen, wie dieses in die elektronische Fachinformation auf dem Gebiet der Mathematik mündete und dann zum DMV-Projekt Fachinformation führte, das der Anlass zur Abfassung dieses Artikels war. Wir skizzieren die gegenwärtige Rezeption elektronischer Fachinformation in der Mathematik in Deutschland. Ausgehend von einer Darstellung und Bewertung verschiedener Modelle des Referatewesens zeigen wir unter Einbeziehung der vorhandenen technischen Gegebenheiten (elektronische Netze etc.) verschiedene Möglichkeiten zur Liberalisierung und Rationalisierung des weltweiten mathematischen Informationswesens auf. Wir sehen den Austausch von Information in engem Zusammenhang mit dem Austausch von Software im Wissenschaftsbereich und regen auch in diesem Bereich an, internationale Kooperation und Offenheit anzustreben. \originalTeX
    Keywords: ddc:000
    Language: German
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    A Cutting Plane Based Algorithm for the Multiple Knapsack Problem. (1993)
    Details
    Publication Date: 2014-02-26
    Description: In this paper we describe a cutting plane based algorithm for the multiple knapsack problem. We use our algorithm to solve some practical problem instances arising in the layout of electronic circuits and in the design of main frame computers, and we report on our computational experience. This includes a discussion and evaluation of separation algorithms, an LP-based primal heuristic and some implementation details. The paper is based on the polyhedral theory for the multiple knapsack polytope developed in our companion paper SC 93-04 and meant to turn this theory into an algorithmic tool for the solution of practical problems.
    Keywords: ddc:000
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  • 28
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    Design of Survivable Networks (1993)
    Details
    Publication Date: 2020-12-14
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
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  • 29
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    A quasiresonant smoothing algorithm for the fast analysis of selective vibrational excitation. (1993)
    Details
    Publication Date: 2014-02-26
    Description: One key problem in modern chemistry is the simulation of the dynamical reaction of a molecule subjected to external radiation. This is described by the Schrödinger equation, which, after eigenfunction expansion, can be written in form of a system of ordinary differential equations, whose solutions show a highly oscillatory behaviour. The oscillations with high frequencies and small amplitudes confine the stepsizes of any numerical integrator -- an effect, which, in turn, blows up the simulation time. Larger stepsizes can be expected by averaging these fast oscillations, thus smoothing the trajectories. This idea leads to the construction of a quasiresonant smoothing algorithm (QRS). In QRS, a natural and computationally available splitting parameter $\delta$ controls the smoothing properties. The performance of QRS is demonstrated in two applications treating the selective excitation of vibrational states by picosecond laser pulses. In comparison with standard methods a speedup factor of 60--100 is observed. A closer look to purely physically motivated quasiresonant approximations such as WFQRA shows some additional advantages of the above smoothing idea. Among these the possibility of an adaptive formulation of QRS via the parameter $\delta$ is of particular importance.
    Keywords: ddc:000
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  • 30
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    Combinatorial Optimization. (1993)
    Details
    Publication Date: 2020-11-16
    Description: This paper will appear as Chapter 28 of the forthcoming "Handbook on Combinatorics" (editors: R. Graham, M. Grötschel, L. Lovasz) to be published in 1994, by North-Holland.
    Keywords: ddc:000
    Language: English
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  • 31
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    Numerical Simulation of Relaxation Oscillations of Waveguide-Lasers. (1993)
    Details
    Publication Date: 2014-02-26
    Description: An analysis of relaxation oscillations in local Er-doped optically pumped lasers is reported. It is based on a time dependent rate equation model for a quasi-two-level-system with wavelength dependent emission- and absorption cross-sections. For the first time a numerically reliable simulation of the characteristic laser behaviour was possible: the onset and decay of the oscillations, the time-dependent repetition period and the steady state signal output power. The characteristic waveguide parameters, as the erbium-concentration profile, the polarization dependent pump- and signal mode intensity profiles, the scattering losses, the cavity length and the front and rear reflectivities were all taken into account. The basic formulas are general and can also be used for Er-doped fiber lasers. Mathematically the problem can be characterized as a large boundary value problem, which can approximately be replaced by a stiff initial value problem of ordinary differential equations. The used algorithmic replacement procedure is motivated and discussed in detail. Here, pump- and signal evolution versus time are presented for an planar Er-diffused $\rm Ti$:$\rm LiNbO_{3}$ waveguide laser. The numerically obtained results show a nearly quantitative agreement with experimental investigations. Simultanously they supply knowledge about non-measureable (space-dependent population dynamic of the Er-atoms) and till today not measured data (dynamical response of the laser by a sharp peak in the external pump).
    Keywords: ddc:000
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  • 32
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    Algebraic Algorithms for Sampling from Conditional Distributions. (1993)
    Details
    Publication Date: 2014-02-26
    Description: We construct Markov chain algorithms for sampling from discrete exponential families conditional on a sufficient statistic. Examples include generating tables with fixed row and column sums and higher dimensional analogs. The algorithms involve finding bases for associated polynomial ideals and so an excursion into computational algebraic geometry.
    Keywords: ddc:000
    Language: English
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  • 33
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    Monotone Multigrid Methods for Elliptic Variational Inequalities I. (1993)
    Details
    Publication Date: 2014-02-26
    Description: Extending well--known linear concepts of successive subspace correction, we arrive at extended relaxation methods for elliptic variational inequalities. Extended underrelaxations are called monotone multigrid methods, if they are quasioptimal in a certain sense. By construction, all monotone multigrid methods are globally convergent. We take a closer look at two natural variants, which are called symmetric and unsymmetric multigrid methods, respectively. While the asymptotic convergence rates of the symmetric method suffer from insufficient coarse--grid transport, it turns out in our numerical experiments that reasonable application of the unsymmetric multigrid method may lead to the same efficiency as in the linear, unconstrained case.
    Keywords: ddc:000
    Language: English
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  • 34
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    Multilevel Methods for Elliptic Problems on Domains not Resolved by the Coarse Grid. (1993)
    Details
    Publication Date: 2014-02-26
    Description: Elliptic boundary value problems are frequently posed on complicated domains which cannot be covered by a simple coarse initial grid as it is needed for multigrid like iterative methods. In the present article, this problem is resolved for selfadjoint second order problems and Dirichlet boundary conditions. The idea is to construct appropriate subspace decompositions of the corresponding finite element spaces by way of an embedding of the domain under consideration into a simpler domain like a square or a cube. Then the general theory of subspace correction methods can be applied.
    Keywords: ddc:000
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  • 35
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    Zonotopal Tilings and the Bohne-Dress Theorem. (1993)
    Details
    Publication Date: 2014-02-26
    Description: We prove a natural bijection between the polytopal tilings of a zonotope $Z$ by zonotopes, and the one-element-liftings of the oriented matroid ${\cal M}(Z)$ associated with $Z$. This yields a simple proof and a strengthening of the Bohne-Dress Theorem on zonotopal tilings.
    Keywords: ddc:000
    Language: English
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  • 36
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    A package on formal power series. (1993)
    Details
    Publication Date: 2015-06-01
    Description: Formal Laurent-Puiseux series of the form \[ f(x)=\sum \limits_{k=k_0}^{\infty}a_{k}x^{k/n} \] are important in many branches of mathematics. Whereas {\sc Mathematica} supports the calculation of truncated series with its {\tt Series} command, and the {\sc Mathematica} package {\tt SymbolicSum} that is shipped with {\sc Mathematica} version 2 is able to convert formal series of the type mentioned above in some instances to their corresponding generating functions, in six publications of the author we developed an algorithmic procedure to do these conversions that is implemented by the author, A.\ Rennoch and G.\ Stölting in the {\sc Mathematica} package {\tt PowerSeries}. The implementation enables the user to reproduce most of the results of the extensive bibliography on series of Hansen, E.\ R.: A table of series and products. Prentice-Hall, 1975. Moreover a subalgorithm of its own significance generates differential equations satisfied by the input function.
    Keywords: ddc:000
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    Formal Power Series. (1993)
    Details
    Publication Date: 2015-06-01
    Description: {\newcommand{\C}{{\rm {\mbox{C{\llap{{\vrule height1.52ex}\kern.4em}}}}}} \newcommand{\Z} {{\rm {\mbox{\protect\makebox[.2em][l]{\sf Z}\sf Z}}}} \newcommand{\Maple}{{\sc Maple}} Formal Laurent-Puiseux series of the form \[ f(x)=\sum\limits_{k=k_0}^{\infty}a_{k}x^{k/n} \label{eq:formalLPS} \] with coefficients $a_{k}\in\C\;(k\in\Z)$ are important in many branches of mathematics. \Maple\ supports the computation of {\em truncated\/} series with its {\tt series} command, and through the {\tt powerseries} package infinite series are available. In the latter case, the series is represented as a table of coefficients that have already been determined together with a function for computing additional coefficients. This is known as {\em lazy evaluation\/}. But these tools fail, if one is interested in an explicit formula for the coefficients $a_k$. In this article we will describe the \Maple\ implementation of an algorithm presented in several papers of the second author which computes an {\em exact\/} formal power series of a given function. This procedure will enable the user to reproduce most of the results of the extensive bibliography on series. We will give an overview of the algorithm and then present some parts of it in more detail. This package is available through the \Maple-share library with the name {\tt FPS}. We flavor this procedure with the following example. %\begin{maple} \begin{verbatim}〉 FormalPowerSeries(sin(x), x=0);\end{verbatim} \begin{samepage} \begin{verbatim} infinity ----- k (2 k + 1) \ (-1) x ) ---------------- / (2 k + 1)! ----- k = 0 \end{verbatim} \end{samepage} }
    Keywords: ddc:000
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  • 38
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    Packing Paths and Steiner Trees: Routing of Electronic Circuits. (1993)
    Details
    Publication Date: 2014-02-26
    Description: One of the challenging problems in the design of electronic circuits is the so-called routing problem. Roughly speaking, the task is to connect so-called terminal sets via wires on a predefined area. In addition, certain design rules are to be taken into account and an objective function such as the wiring length must be minimized. The routing problem in general is too complex to be solved in one step. Depending on the user's choice of decomposing the chip design problem into a hierarchy of stages, on the underlying technology, and on the given design rules, various subproblems arise. We discuss several variants of practically relevant routing problems and give a short overview on the underlying technologies and design rules. Many of the routing problems that come up this way can be formulated as the problem of packing so-called Steiner trees in certain graphs. We consider the Steiner tree packing problem from a polyhedral point of view and present three possibilities to define an appropriate polyhedron. Weighing their pros and cons we decide for one of these polytopes and sketch some of our investigations.
    Keywords: ddc:000
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  • 39
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    Monotone Multigrid Methods for Elliptic Variational Inequalities II. (1993)
    Details
    Publication Date: 2014-02-26
    Description: We derive fast solvers for discrete elliptic variational inequalities of the second kind as resulting from the approximation by piecewise linear finite elements. Following the first part of this paper, monotone multigrid methods are considered as extended underrelaxations. Again, the coarse grid corrections are localized by suitable constraints, which in this case are fixed by fine grid smoothing. We consider the standard monotone multigrid method induced by the multilevel nodal basis and a truncated version. Global convergence results and asymptotic estimates for the convergence rates are given. The numerical results indicate a significant improvement in efficiency compared with previous multigrid approaches.
    Keywords: ddc:000
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  • 40
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    A Polyhedral Approach to Multicommodity Survivable Network Design. (1993)
    Details
    Publication Date: 2014-02-26
    Description: The design of cost-efficient networks satisfying certain survivability constraints is of major concern to the telecommunications industry. In this paper we study a problem of extending the capacity of a network by discrete steps as cheaply as possible, such that the given traffic demand can be accommodated even when a single edge or node in the network fails. We derive valid and non-redundant inequalities for the polyhedron of capacity design variables, by exploiting its relationship to connectivity network design and knapsack-like subproblems. Computational work using this model and the additional inequalities is in progress.
    Keywords: ddc:000
    Language: English
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  • 41
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    Adaptive Discrete Galerkin-Methods for Macromolecular Processes. (1993)
    Details
    Publication Date: 2014-02-26
    Description: In this paper, a rather recent algorithmic approac to the numerical simulation of macromolecula processes is surveyed. It avoids the numerical stiff integration o thousands up to millions of ODE's by constructing a scale of discret Hilbert spaces, especially weighted sequence spaces, and establishing corresponding Galerkin method. Examples including polyreactions o industrial relevance and ecological waste management by biochemica recycling illustrate the importance and efficiency of the algorithm.
    Keywords: ddc:000
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  • 42
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    Optimum Path Packing on Wheels: The Noncrossing Case. (1993)
    Details
    Publication Date: 2014-02-26
    Description: We show that, given a wheel with nonnegative edge lengths and pairs of terminals located on the wheel's outer cycle such that no two terminal pairs cross, then a path packing, i.~e.,a collection of edge disjoint paths connecting the given terminal pairs, of minimum length can be found in strongly polynomial time. Moreover, we exhibit for this case a system of linear inequalities that provides a complete and nonredundant description of the path packing polytope, which is the convex hull of all incidence vectors of path packings and their supersets.
    Keywords: ddc:000
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  • 43
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    Jahresbericht 1993 (1993)
    Details
    Publication Date: 2019-10-24
    Keywords: ddc:000
    Language: German
    Type: annualzib , doc-type:report
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  • 44
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    Jahresbericht 1992 (1993)
    Details
    Publication Date: 2019-10-24
    Keywords: ddc:000
    Language: German
    Type: annualzib , doc-type:report
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  • 45
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    Discrete Transparent Boundary Conditions for the Numerical Solution of Fresnel's Equation. (1993)
    Details
    Publication Date: 2022-07-07
    Description: The paper presents a construction scheme of deriving transparent , i. e. reflection-free, boundary conditions for the numerical solution of Fresnel's equation (being formally equivalent to Schrödinger's equation). These boundary conditions appear to be of a nonlocal Cauchy type. As it turns out, each kind of linear implicit discretization induces its own discrete transparent boundary conditions.
    Keywords: ddc:000
    Language: English
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  • 46
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    On the Impact of Communication Latencies on Distributed Sparse LU Factorization. (1993)
    Details
    Publication Date: 2022-07-19
    Description: Sparse LU factorization offers some potential for parallelism, but at a level of very fine granularity. However, most current distributed memory MIMD architectures have too high communication latencies for exploiting all parallelism available. To cope with this, latencies must be avoided by coarsening the granularity and by message fusion. However, both techniques limit the concurrency, thereby reducing the scalability. In this paper, an implementation of a parallel LU decomposition algorithm for linear programming bases is presented for distributed memory parallel computers with noticable communication latencies. Several design decisions due to latencies, including data distribution and load balancing techniques, are discussed. An approximate performance model is set up for the algorithm, which allows to quantify the impact of latencies on its performance. Finally, experimental results for an Intel iPSC/860 parallel computer are reported and discussed.
    Keywords: ddc:000
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  • 47
    Electronic Resource
    Electronic Resource
    No direct correlation between HLA-DPB1 and antibodies against recombinant Ro (SS-A)/La (SS-B) proteins in systemic lupus erythematosus (1993)
    Springer
    Rheumatology international 13 (1993), S. 155-158 
    Details
    ISSN: 1437-160X
    Keywords: Systemic lupus erythematosus ; HLA-DP ; Ro (SS-A) autoantibodies ; La (SS-B) autoantibodies ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We investigated the association of HLA-DPB1 alleles with the occurrence of autoantibodies against Ro (SS-A) or La (SS-B) using recombinant 52kD-Ro, 60 kD-Ro and La proteins in 177 German patients with systemic lupus erythematosus (SLE). A significant increase in the frequency of DPB1 *0101 is observed in SLE patients compared to healthy controls (P corr.〈0.004). Antibodies against 52 kD-Ro, 60 kD-Ro and La are tested by ELISA and are found with a frequency of 25.4%, 33.9% and 17.5% in the patients, respectively. An association with HLA-DPB1 *0101 is observed for antibodies against La (P〈0.01) and 52 kD-Ro (P〈0.01), but not for 60 kD-Ro in the absence of La/52 kD-Ro. Since there is a strong linkage disequilibrium between DPB1 *0101 and DR3 in the normal population and in SLE patients, and since there is an association between DR3 and SLE, as well as between DR3 and the occurrence of recombinant Ro/La antibodies in SLE patients, we investigated whether DPB1 *0101 is associated per se or via linkage disequilibrium with DR3. DPB1 *0101 in the absence of DR3 is not more common in patients than in controls and not in patients with autoantibodies to Ro and La than without antoantibodies. We conclude that there is no evidence for a direct involvement of DPB1 *0101 in the production of Ro/La autoantibodies in SLE patients.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00301263
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  • 48
    Electronic Resource
    Electronic Resource
    The clinical spectrum of Friedreich's ataxia in German families showing linkage to the FRDA locus on chromosome 9 (1993)
    Springer
    Journal of molecular medicine 71 (1993), S. 109-114 
    Details
    ISSN: 1432-1440
    Keywords: Hereditary ataxias ; Friedreich's ataxia ; Genetics ; FRDA locus ; Chromosome 9
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The clinical features of Friedreich's ataxia are described and reevaluated in a group of 14 German patients from 9 independent families. In contrast to previous studies, demonstration of linkage to the Friedreich's ataxia locus (FRDA) on chromosome 9p allowed confirmation of the genetic homogeneity of the disease in the patients under study. Marked variability within families was observed for age of onset of the disease (4–24 years) and for age of becoming wheelchair bound (17–37 years). Electrocardiographic changes were present in all and echocardiographic changes in 50% of the patients. Pathological changes of visual evoked potentials were detected in only 50% of the patients while brainstem auditory evoked potentials and somatosensory evoked potentials were always abnormal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00179990
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  • 49
    Electronic Resource
    Electronic Resource
    On the genetics of complex partial seizures: waking and sleep EEGs in siblings (1993)
    Springer
    Journal of neurology 240 (1993), S. 151-155 
    Details
    ISSN: 1432-1459
    Keywords: Genetics ; Complex partial seizures ; Waking and sleep EEGs ; Siblings
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Waking and sleep EEGs were recorded in 29 siblings of 19 patients with complex partial seizures. At least 1 sibling with epileptic activity (EA) was found for 36.8% of the patients. Taking the 29 siblings as a basis, in 7 EA was recorded. Most EA was seen during sleep in stage C (29%). More EA was recorded in female siblings (28% :18%) and in siblings of female patients (56% :20%). All EA was seen in the age range 5–14 years. Siblings with occipital theta-delta activity with a generalization tendency showed more EA (59%) than those without this pattern (8%). Of the siblings of patients with generalized EA 50% showed EA, but only 25% of those of patients with localized EEG patterns.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00857520
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  • 50
    Electronic Resource
    Electronic Resource
    Human hexokinase II: localization of the polymorphic gene to chromosome 2 (1993)
    Springer
    Diabetologia 36 (1993), S. 1299-1302 
    Details
    ISSN: 1432-0428
    Keywords: Genetics ; DNA polymorphism ; glucose ; phosphorylation ; glycolysis ; chromosome 2 ; insulin resistance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Type 2 (non-insulin-dependent) diabetes mellitus is characterized by decreased levels of glucose 6-phosphate in skeletal muscle. It has been suggested that the lower concentrations of glucose 6-phosphate contribute to the defect in glucose metabolism noted in muscle tissue of subjects with Type 2 diabetes or subjects at increased risk of developing Type 2 diabetes. Lower levels of glucose 6-phosphate could be due to a defect in glucose uptake, or phosphorylation, or both. Hexokinase II is the isozyme of hexokinase that is expressed in skeletal muscle and is responsible for catalysing the phosphorylation of glucose in this tissue. The recent demonstration that mutations in another member of this family of glucose phosphorylating enzymes, glucokinase, can lead to the development of Type 2 diabetes prompted us to begin to examine the possible role of hexokinase II in the development of this genetically heterogeneous disorder. As a first step, we have cloned the human hexokinase II gene (HK2) and mapped it to human chromosome 2, band p13.1, by fluorescence in situ hybridization to metaphase chromosomes. In addition, we have identified and characterized a simple tandem repeat DNA polymorphism in HK2 and used this DNA polymorphism to localize this gene within the genetic linkage map of chromosome 2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00400809
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  • 51
    Electronic Resource
    Electronic Resource
    HLA-associated susceptibility to Type 2 (non-insulin-dependent) diabetes mellitus: the Wadena City Health Study (1993)
    Springer
    Diabetologia 36 (1993), S. 234-238 
    Details
    ISSN: 1432-0428
    Keywords: Genetics ; Type 2 (non-insulin-dependent) diabetes mellitus ; HLA
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Epidemiologic data suggest that a parental history of Type 2 (non-insulin-dependent) diabetes mellitus increases the risk of Type 1 (insulin-dependent) diabetes in siblings of a Type 1 diabetes proband. This increase in risk is consistent with a shared genetic susceptibility between Type 1 and Type 2 diabetes. We have previously reported evidence that HLA-DR4-linked factors may represent a homogeneous subset of diabetes susceptibility. First, HLA-DR4 frequency was higher in Type 1 diabetic study subjects with a Type 2 diabetic parent than in Type 1 diabetic subjects whose parents were not diabetic. Second, a DR4-haplotype was transmitted from the Type 2 diabetic parent to the Type 1 offspring more often than expected. These data are consistent with the hypothesis that families with a Type 2 diabetic parent and Type 1 diabetic child, heavily determined by HLA-DR4 linked factors, may represent a homogeneous subset of diabetes susceptibility. In this report, we further explore the relationship between the high-risk HLA antigen (HLA-DR4) in study subjects with differing glycaemic status (National Diabetes Data Group criteria). In this community-based study, we find evidence that HLA-DR4 is increased in study subjects with Type 2 diabetes and may be a marker for Type 2 diabetes susceptibility.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00399956
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  • 52
    Electronic Resource
    Electronic Resource
    Hirschsprung disease: Paternal transmission to a son (1993)
    Springer
    European journal of pediatrics 152 (1993), S. 467-468 
    Details
    ISSN: 1432-1076
    Keywords: Hirschsprung disease ; Familial occurrence ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Hirschsprung disease (HD) is genetically heterogeneous with approximately 4% familial occurrence. The recurrence risk is higher in patients with severe involvement. We describe the transmission of histotopochemically proven HD from a father with long aganglionic segment disease to a son with ultrashort segment disease. This observation suggests that the length of involvement in HD is related to the variable expression of the gene defect. It also suggests autosomal dominant inheritance of HD.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01955050
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  • 53
    Electronic Resource
    Electronic Resource
    Molecular genetics of human androgen insensitivity (1993)
    Springer
    European journal of pediatrics 152 (1993), S. S62 
    Details
    ISSN: 1432-1076
    Keywords: Androgen ; Receptor ; Genetics ; Mutations ; Human
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Androgen insensitivity syndromes represent one cause of human male pseudohermaphroditism related to defects in the androgen receptor. The formation of a biologically active androgen receptor complex with testosterone and 5α-dihydrotestosterone is required for normal androgen action during fetal development and fifferentiation of the internal accessory sex glands and external genitalia. Cloning of the human androgen receptor complementary DNA and genetic screening of human subjects with the clinical and biochemical features of androgen insensitivity using the polymerase chain reaction, denaturing gradient gel electrophoresis and nucleotide sequencing techniques have led to the identification of molecular defects in the androgen receptor. The complexity of phenotypic presentation by affected subjects with the complete or partial forms of androgen insensitivity is represented by the heterogeneity of androgen receptor gene mutations which include deletions and point mutations, with the latter causing, inappropriate splicing of RNA, premature termination of transcription and amino acid substitutions. The naturally occurring mutations in the androgen receptor of subjects with androgen insensitivity represent a base upon which we can increase our understanding of the structure and function of the androgen receptor in normal physiology, and disease.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02125442
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  • 54
    Electronic Resource
    Electronic Resource
    Differences in morphine reinforcement property in two inbred rat strains: associations with cortical receptors, behavioral activity, analgesia and the cataleptic effects of morphine (1993)
    Springer
    Psychopharmacology 112 (1993), S. 183-188 
    Details
    ISSN: 1432-2072
    Keywords: Morphine ; Behavioral activity ; Analgesia ; Rat ; Self-administration ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The purpose of the current study was to investigate genetic differences between two inbred strains of rats, Fisher-344 (F344/N) and Wistar Albino Glaxo (WAG/GSto), in a number of drug-naive and drug-related behaviors, including oral and intravenous morphine self-administration. F344/N and WAG/GSto rats differed in drug-naive behaviors such as nociception, rearing and sensitivity to lick suppression tests but did not differ in locomotor activity, ambulation or grooming behavior. F344/N rats were less sensitive to thermal stimuli as measured via tail-flick response, and more sensitive to the suppressive effects of intermittent shock in a lick suppression test. The F344/N rats demonstrated a significantly greater amount of rearing in open field tests but did not differ from WAG/GSto rats in locomotor activity, ambulation or grooming behavior. In addition to the behavioral results, naive F344/N and WAG/GSto rats were found to differ in μ and α2 receptor concentrations (F344/N〉WAG/GSto) and in 5HT2 and D2 affinity constants (WAG/GSto〉F344/N). These two inbred rat strains also differed in drug-related behaviors. F344/N rats showed significantly greater depression of locomotor activity at morphine 3 mg/kg than WAG/GSto rats. In addition, F344/N rats consumed significantly greater amounts of morphine in a two-bottle choice procedure and morphine maintained significantly greater amounts of behavior during intravenous self-administration sessions. Importantly, drug maintained behavior was significantly greater than with vehicle only in the F344/N rats during operant self-administration sessions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02244908
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    Linkage studies of psychiatric disorders (1993)
    Springer
    European archives of psychiatry and clinical neuroscience 243 (1993), S. 143-149 
    Details
    ISSN: 1433-8491
    Keywords: Genetics ; Linkage ; Psychiatric disorders ; Genetic epidemiology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Linkage analysis has been successful in identifying the genetic basis of numerous Mendelian diseases. These successes were due in part to the rapid developments in molecular biology, which have yielded a plethora of informative genetic markers. Although there is strong evidence that the manifestation of schizophrenia and bipolar affective disorders is controlled by genes, no evidence for linkage has been established. For psychiatric disorders, the most important limiting factor is likely to be the lack of single loci with very large effects that occur with any relevant frequency. The difficulties of linkage studies in psychiatric disorders are discussed with reference to non-psychiatric genetic diseases for which linkage to genetic markers has been successful. Recommendations for collecting information to clarify the patterns of transmission of the psychiatric disorders are described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02190720
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    Identification of the phenotype in psychiatric genetics (1993)
    Springer
    European archives of psychiatry and clinical neuroscience 243 (1993), S. 131-142 
    Details
    ISSN: 1433-8491
    Keywords: Genetics ; Nosology ; Methodology ; Linkage analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Statistical procedures and molecular genetic techniques have attained a fine degree of resolution. Their ability to find disease genes has revolutionized medicine and raised hopes for breakthroughs in psychiatry. However, such breakthroughs may require an equally discriminating nosology. A psychiatric genetic nosology seeks to classify patients into categories that correspond to distinct genetic entities by addressing the problem of diagnostic accuracy: the degree to which a diagnosis correctly classifies people with and without a putative genetic illness. We review methods that deal with misclassification in genetic studies. These are clinical and epidemiological approaches that deal directly with how to define the observable manifestation of a putative genotype. We discuss two groups of methods: those that use known phenotypes and those that design new phenotypes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02190719
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    Genetic analysis of salinity tolerance in rice (Oryza sativa L.) (1993)
    Springer
    Theoretical and applied genetics 86 (1993), S. 333-338 
    Details
    ISSN: 1432-2242
    Keywords: Genetics ; Rice ; Salinity ; Tolerance ; Na-Kratio ; Diallel
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary The genetics of salinity tolerance in rice was investigated by a nine-parent complete diallel including reciprocals. Test materials involved susceptible (IR28, IR29, and MI-48), moderately tolerant (IR4595-4-1-13, IR9884-54-3-1E-P1, and IR10206-29-2-1), and tolerant (“Nona Bokra”, “Pokkali”, and SR26B) parents. Twoweek-old seedlings were grown in a salinized (EC = 12 dS/m) culture solution for 19 days under controlled conditions in the IRRI phytotron. Typical characteristics of salinity tolerance in rice were found to be Na+ exclusion and an increased absorption of K+ to maintain a good Na-K balance in the shoot. Genetic component analysis (GCA) revealed that a low Na-K ratio is governed by both additive and dominance gene effects. The trait exhibited overdominance, and two groups of genes were detected. Environmental effects were large, and the heritability of the trait was low. Our findings suggest that when breeding for salt tolerance, selection must be done in a later generation and under controlled conditions in order to minimize environmental effects. Modified bulk and single-seed descent would be the suitable breeding methods. Combining ability analysis revealed that both GCA and specific combining ability (SCA) effects were important in the genetics of salt tolerance. Moderately tolerant parents — e.g., IR4595-4-1-13 and IR9884-54-3-1E-P1 — were the best general combiners. Most of the best combinations had susceptible parents crossed either to moderate or tolerant parents. The presence of reciprocal effects among crosses necessitates the use of susceptible parents as males in hybridization programs. Large heterotic effects suggest the potential of hybrid rice for salt-affected lands.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00222098
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    Quantitative and qualitative trait loci affecting host-plant response to Exserohilum turcicum in maize (Zea mays L.) (1993)
    Springer
    Theoretical and applied genetics 87 (1993), S. 537-544 
    Details
    ISSN: 1432-2242
    Keywords: Genetics ; Disease ; Mapping ; Breeding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract Molecular markers at 103 loci were used to identify the location of quantitative sources of resistance to Exserohilum turcicum in 150 F2∶3 lines of a B52/Mo17 maize population. Host-plant response was measured in terms of the average number of lesions per leaf, the average percent leaf tissue diseased (severity), and the average size of lesions. The location of quantitative trait loci were compared with three loci having known qualitative effects, namely Ht1, Ht2 and bx1. Chromosomal regions containing the Ht1 and Ht2 loci showed a small contribution in determining lesion size, even though alleles with dominant, qualitative effects at these loci have never been reported in either inbred parent. Similar effects were not observed for the number of lesions or for disease severity. Likewise, some contribution was observed for chromosomal regions encompassing the bx1 locus in determining lesion size but not the number of lesions or disease severity. Overall the contribution of loci in the vicinity of Ht1, Ht2 and bx1 was small relative to variation attributable to loci with quantitative effects identified in this study. Molecular-marker-facilitated mapping concurred with previous reciprocal translocation mapping studies on the importance of chromosomes 3, 5 and 7, despite the fact that these studies utilized diverse sources of resistant germplasm.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00221876
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    Improved mating efficiency inAcetabularia acetabulum: recovery of 48–100% of the expected zygotes (1993)
    Springer
    Protoplasma 176 (1993), S. 53-63 
    Details
    ISSN: 1615-6102
    Keywords: Acetabularia acetabulum ; Gamete release ; Mating efficiency ; Mating physiology ; Gamete half-life ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary We have improved zygote recovery 11–1,000 fold by optimizing the physiology of gamete release and mating inAcetabularia acetabulum. Gamete release was affected by agar purity, concentration, and volume/gametangial pair. Cold pre-treatment of gametangia (14–30 d at 10°C in the dark) synchronized subsequent gamete release at 21°C in the light. Cold pre-treatment was nearly twice as effective in synchronizing subsequent gamete release when intact, gametangia-bearing caps rather than isolated gametangia were pretreated. Synchronizing gamete release doubled mating efficiency. In a wild-type laboratory strain ofA. acetabulum, there were 1,561±207 gametes/gametangium which had half-lives of 14.5 d in 0.1% seawater-agar. We recovered 48–93% of the expected numbers of zygotes from a mass mating of 8 to 1,226 gametangia and 11–128% of the expected numbers of zygotes from mating single gametangial pairs: the large range in the calculated mating efficiency may be attributable to the variation in the numbers of gametes made per gametangium. Zygote recovery from single gametangial pairs was highly dependent on the volume of mating matrix. In addition, most zygotes recovered were unattached to any other zygotes in the subsequent generation (〉 95% single cells from matings of 1–500 gametangial pairs). Our improvements in mating conditions and zygote recovery (1) have facilitated cell manipulation and culture ofA. acetabulum in the laboratory; and (2) have made controlled crosses for selection and genetic analysis of mutants feasible. These advances have removed a major barrier to genetic analysis of development inAcetabularia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01378939
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    Genetic counseling and evaluation of recurrence for people with physical disabilities (1993)
    Springer
    Sexuality and disability 11 (1993), S. 221-228 
    Details
    ISSN: 1573-6717
    Keywords: Genetics ; disability ; reproduction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Psychology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01102581
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    Location of the collapsed phase for two-dimensional, directed, interacting polymers (1993)
    Springer
    Journal of statistical physics 70 (1993), S. 1029-1034 
    Details
    ISSN: 1572-9613
    Keywords: Polymers ; phase transitions ; statistical physics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract By mapping a model for a directed polymer onto a novel polygon problem, we give a physically appealing proof for the location of the boundary of the collapsed phase in phase space, applicable also when interactions with a surface are included.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01053605
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    Non-invasive genotyping of primates (1993)
    Springer
    Primates 34 (1993), S. 333-346 
    Details
    ISSN: 0032-8332
    Keywords: Genetics ; Pedigrees ; Molecular evolution ; Pan ; Hylobates ; Macaca ; DNA sequences ; Microsatellite loci
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract Using DNA amplified from shed or plucked hair follicles it is now possible to genotype individual primates at many nuclear and mitochondrial gene loci. Sequence specific primers and the polymerase chain reaction permit the rapid production of sufficient DNA from a single hair for numerous analyses. The direct sequencing of relatively conservative mtDNA sequences like cytochromeb is proving useful in establishing species and subspecies-level relationships. More variable sequences (e.g. the mtDNA control region or D-loop) are useful at the population and social community levels. Paternity exclusion, pedigree relationships, and community structure can be determined using simple sequence length polymorphisms (SSLPs) of multiple hypervariable nuclear microsatellite or simple sequence repeat (SSR) loci. Studies involving captive and free-ranging chimpanzees, gibbons, and macaques illustrate the resolving power of these new non-invasive molecular genetic genotyping techniques.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02382629
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    Accurate computation of eigenfunctions for Schrödinger operators in one dimension (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 47 (1993), S. 405-423 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A numerical method is developed to obtain sequences of functions converging to the eigenfunctions of a Schrödinger operator in the Hilbert space L2(-∞, ∞), whose norm is used to introduce the criterion of convergence in the norm and we show that it guarantees the accurate computation of expected values of a symmetric operator. The method consists in solving the Dirichlet problem associated to the eigenvalue problem in the interval [-n, n] by the Ritz method, whose convergence to both eigenvalues and eigenfunctions is guaranteed by the compactness criterion. Using the asymptotic perturbation theory in L2(-∞, ∞), we prove the convergence of both eigenvalues and eigenfunctions of the Dirichlet problem to those of the unbounded system when the interval [-n, n] is expanded. The method is applied to the harmonic oscillator, the Mitra potential, as well as to the potential V(r) = r and the Coulomb and Yukawa potentials; in each case, the convergence of eigenvalues and eigenfunctions is shown. © 1993 John Wiley & Sons, Inc.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560470602
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    Relativistic theory for indirect nuclear spin-spin couplings within the polarization propagator approach (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 47 (1993), S. 425-435 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a relativistic theory for the nuclear spin-spin coupling tensor within the polarization propagator approach using the particle-hole Dirac-Coulomb-Breit Hamiltonian and the full four-component wave function. We give explicit expressions for the coupling tensor in the random-phase approximation, neglecting the Breit interaction. A purely relativistic perturbative electron-nuclear Hamiltonian is used and it is shown how the single relativistic contribution to the coupling tensor reduces to Ramsey's three second-order terms (Fermi contact, spin-dipole, and paramagnetic spin-orbit) in the nonrelativistic limit. The principal propagator becomes complex and the leading property integrals mix atomic orbitals of different parity. The well-known propagator expressions for the coupling tensor in the nonrelativistic limit is obtained neglecting terms of the order c-n (n ≥ 1). © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560470603
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    Temperature dependence of hydrogen transfer reactions via tunneling at low temperatures (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 47 (1993), S. 437-448 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, we present a symmetrical and adiabatic reaction path for hydrogen transfer from methane by methyl by an ab initio method using the 6-31G** basis set with the MP2 corrections for UHF/6-31G** optimized geometries. The theoretical barrier is fitted with the symmetric Eckart function. We, then, take thermal averages of the rate constant (k) considering the discrete nature of the C-H oscillators and the continuous character of the various low-frequency modes of the composite system. Finally, we present a linear relation between log k and temperature. It is shown that this relation gives a good description of the kinetic results of both thermal and photochemical H-transfer reactions in the region of low temperatures. © 1993 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560470604
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480101
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    Nonlinear Roothaan's equations (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 151-159 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the regime of the molecular-orbital theory, a new approach beyond of the Hartree-Fock approximations is proposed. By an appropriate introduction of the quantum fluctuation into the molecular electronic ground state, the Hartree-Fock equations plus Gaussian fluctuation are obtained. Basically, the procedure proposed consists of an adequate utilization of the Gaussian approximation of the Ising model on a lattice (K.G. Wilson et al., Phys. Rep. C 12, 76 (1974)). It leads to an effective nonlinear Hamiltonian for the molecule for studying nonlinear problems in the molecular electronic structure. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480302
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    A first-principles approach to high-Tc superconductivity. I. A consistent one-electron theory of the N-electron problem (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 185-200 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We review and update a recently developed one-particle theory of N-electron systems that bears a certain resemblance to density functional (DF) theory and has been put forward by the present author. As distinct from DF theory, the new one-particle scheme applies to any N-electron eigenstate including the ground state. For the latter case, the key equations become identical to those familiar from the Kohn-Sham version of DF theory. The theory given here constitutes the basis for a consistent treatment of normal conductivity and superconductivity, which will be discussed in Part II of this article. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480304
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    Explicitly connected expansion for the average value of an observable in the coupled-cluster theory (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 161-183 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An explicitly connected commutator expansion for the average value of an observable in the coupled-cluster theory is derived. Specifically, it is shown that the expectation value of an operator for the state Ψ, related to the Fermi vacuum Φ by the exponential Ansatz ψ = eT Φ, is expressed as a finite commutator series containing the cluster operator T and an auxiliary operator S, defined by a linear equation involving again a finite commutator series in T. The above result is applied to derive the explicitly connected commutator form of the order-by-order many-body perturbation theory (MBPT) expansion for the expectation values and density matrices. We also show how the commutator expansion derived by us can be used as a basis for size-extensive infinite-order summation techniques. An operator technique of eliminating the nonlocal, “off-energy shell” denominators from MBPT expressions is proposed and applied to obtain compact commutator formulas for the expectation values of one- and two-electron operators through the fourth and third order, respectively, and for the correlation energy through the fifth order of perturbation theory. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480303
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    A first-principles approach to high-Tc superconductivity. II. The superconducting ground state (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 201-209 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We show that a consistent N-electron theory of a solid can within the Born-Oppenheimer (BO) approximation lead only to normal conductivity or to an insulating state. If one leaves the BO approximation by turning on electron-phonon interaction, one can establish a lower-lying new ground state that has the characteristic properties of the Bardeen-Cooper-Schrieffer (BSC) ground state. We demonstrate that an (N + Nn)-particle Schrödinger equation that describes the motion of N electrons and Nn nuclei of a solid can lead only to phonon-induced superconductivity. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480305
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480401
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    Ground and first excited states of fractionally charged sodium atoms (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 219-224 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy levels in sodium atoms with quarks attached to the nucleus are obtained using the configuration interaction method. It is found that the calculated 3p (2P) → 3s (2S) electronic transition in the Na-1/3 quark-atom system is in agreement with that predicted by extrapolation of experimental data. Also, ionization potentials of fractionally charged sodium atoms are discussed. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560480402
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    Some remarks on the resemblance theorems associated with various orthonormalization procedures (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 225-232 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A survey is given of the resemblance theorems associated with various types of orthonormalization procedures having different kinds of symmetry properties appearing in the current literature. It is shown that the proofs for the minimum properties are closely connected with the fact that the Hilbert-Schmidt norm of an operator is always nonnegative and has the lowest value equal to zero. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480403
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    Electric-field mapping of some anions and cations of adenine and guanine (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 233-238 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electric-field maps of certain anions and cations of adenine and guanine have been studied. The results are compared with those of neutral adenine and guanine. In all cases, the geometries were fully optimized using the MNDO molecular orbital method and the fields were computed using Mulliken charges. Reactivities and hydrogen-bonding pattern predicted by electric fields, including those of cations, are in satisfactory agreement with experiment. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480404
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    Multiplication theorems for orthogonal polynomials (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 239-247 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, a general method is presented that allows the derivation of the expansion coefficients of the product of two orthogonal functions provided the generating function is known. For the three classical orthogonal polynomials, the Laguerre, the Hermite, and the Legendre polynomials, the coefficients blmn with φmφn = ∑lblmnφl are derived. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480405
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    Finding transition states when second-order Jahn-Teller instability occurs (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 211-218 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: When second-order Jahn-Teller couplings become strong along “streambeds” on potential energy surfaces, instability reflected in negative curvature along a symmetry-lowering distortion coordinate can take place. The point where such negative curvature sets in is usually not a transition state because the gradient of the potential is usually large there. In this paper, it is demonstrated how to use the local energy, local gradient, local Hessian, and knowledge of how quickly the curvature for the symmetry-breaking mode evolves along the streambed (i.e., the derivative of this curvature) to predict how far to move in the symmetry-breaking mode in search of the desired transition state. It is shown that the Hessian matrix evaluated at the symmetry-broken geometry suggested by this analysis has only one negative eigenvalue. Because this analysis is based on a local approximation to the potential, its predictions are, of course, approximate. As such, they only “suggest” the proper direction and magnitude that one should “step” to move toward a transition state. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480306
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    Perturbation theory to determine the stable isomer of triatomic linear molecules (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 249-256 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronegativity perturbation theory up to the fourth order has been used to study the preferred isomer of linear triatomic molecules. Systems with 10-16 valence-electron systems are discussed and our results are in good agreement with the experiment. The only exception is the isomers of PNO. The usefulness of the perturbation theory is briefly discussed. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480406
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    Recurrence relations for the evaluation of electron repulsion integrals over spherical Gaussian functions (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 257-265 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recurrence relations are derived for the evaluation of two-electron repulsion integrals (ERIs) over Hermite and spherical Gaussian functions. Through such relations, a generic ERI or ERI derivative may be reduced to “basic” integrals, i.e., true and auxiliary integrals involving only zero angular momentum functions. Extensive use is made of differential operators, in particular, of the spherical tensor gradient Ylm(∇). Spherical Gaussians, being nonseparable in the x, y, and z coordinates, were not included in previous formulations. The advantages of using spherical Gaussians instead of Cartesian or Hermite Gaussians are briefly discussed. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480407
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    The low-lying excitation energies of polyenes investigated with a chain-length-dependent screened potential (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 267-276 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The chain-length dependencies of 2Ag and 1Bu excitation energies as well as their unexpected inversion observed experimentally in trans-polyenes have so far been explained satisfactorily only in terms of configuration interactions within the standard Pariser-Parr-Pople (PPP) parametrization scheme with at least double excitations involving prohibitively large computational labor for long polyenes. A simpler calculation allowing nonzero differential overlap and employing restricted (first-order) single-excitation configuration interaction with chain-length-dependent screened potential is shown to provide an adequate alternative for the studies of those basic spectroscopic features of polyene excited states. The screening factor is parametrized in accordance with the chain-length-dependent behavior of the electrical polarizabilities of polyenes derived within the standard PPP approximation scheme. © 1993 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560480408
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    Icons and symmetries. By Simon Altmann, Oxford University Press, Oxford, 1992 (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 225-225 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450208
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  • 81
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    Atomic theorems (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 189-207 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The atomic statement of the principle of stationary action determines the theorems that establish the mechanics of an atom in a molecule. The atomic torque, power, and current theorems are derived. They, along with the atomic force, virial, and continuity theorems, provide a complete description of the behavior of matter at the atomic level, including the effects of electric and magnetic fields. The atomic power theorem, for example, enables one to determine the atomic or molecular source of the creation and dissipation of power in combustion or in an explosion. An atom in a molecule is an open system and an atomic equation of motion for an observable contains a component corresponding to the flux in its current density through the atomic surface. The differential form of each theorem yields an equation of motion for the corresponding property density in which the same surface flux appears as a divergence of the current density. The differential and integrated atomic theorems complement those for the total system, enabling one to relate the property to its atomic components and ultimately to a local contribution from each element in real space. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560450206
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450301
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  • 83
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    On the applicability of a nonlinear Schrödinger equation to the determination of rate constants in Kramers' theory of chemical reactions (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 235-250 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In 1940, Kramers derived an expression for the rate constant of chemical reactions in viscous media. In this theory, chemical reactions are modeled as Brownian processes in the presence of potential barriers. The derivation of the rate constant is based on the solution of the Smoluchowski equation, a Fokker-Planck-type equation in position space. Kramers' theory has been confirmed for reactions in systems ranging from nuclear processes to biochemical problems. The reaction rate can be obtained from the diffusion currents appearing in the Smoluchowski equation. A Smoluchowski-type equation in position space, similar to the one applied by Kramers, has been used to find a nonlinear Schrödinger equation (NLSE) for dissipative, frictionally damped systems, taking into account wave-particle duality. For several potentials, the NLSE can be solved exactly, and analytic expressions for the currents, appearing in the Smoluchowski equation and necessary to determine the rate constants, can be obtained. These currents are not only stationary, but can also be time-dependent. It will be shown that, essentially, the determination of the time-dependence of the currents can be reduced to the solution of Newton-type equations of motion. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450302
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  • 84
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    Husimi representation for stationary states (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 263-294 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper considers a Husimi representation of quantum mechanics in which the (stationary) state of a system or ensemble is described by a Husimi function and an observable is described by a phase space function or distribution such that the expectation value of the observable is given by an integral over phase space of the product of that function or distribution and the Husimi function. The density matrix, Wigner function, and Husimi function are considered to be alternative ways of describing the state of a system or ensemble, and methods of recovering the Wigner function or density matrix from the Husimi function are discussed. The classical limits of the Wigner and Husimi functions and of the relationship between them are considered. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450304
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450401
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  • 86
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    Nonlocal approximation to the exchange and kinetic energy functionals: Application to metallic clusters (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 333-347 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nonlocal weighted density approximation (WDA) to the exchange and kinetic energy functionals of many-electron systems proposed several years ago by Alonso and Girifalco in the context of density functional theory is used to compute, within the framework of the spherical jellium model, the ground-state electronic density, chemical potential, and total energy of neutral and negatively and positively charged sodium clusters containing up to N = 800 atoms. From these calculations, we study the behavior of the total energies per atom, chemical potentials, ionization potentials, I(N), and electron affinities, A(N). These results are compared with analogous calculations using the well-known Thomas-Fermi-Weizsäcker-Dirac (TFWD) approximation for the kinetic (TFW) and exchange (D) energy functionals. Calculations including the local density approximation (LDA) to the correlation energy in both WDA and TFWD functionals are also presented. © 1993 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450402
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  • 87
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    Coupling coefficients for systems with two open electronic shells: Transition metal ions with pM dN configuration (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 363-383 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We derived the necessary conditions to which the vector coupling coefficients (VCC) amn and bmn, describing atomic L, S-multiplets of pMdN and dNs1 configurations (1 ≤ N ≤ 9, 1 ≤ M ≤ 5), should satisfy. It is shown that for two-open-shell systems under consideration the unknown VCC should satisfy not only usual restrictions resulting from the spheric symmetry, but also some additional equation introduced in the present paper in the form of a postulate. VCC obtained were used for the ab initio calculations (by the general SCF coupling operator method) of several transitionmetal atoms and ions with electronic configurations 3d14p1, 3p43d3, and 3p53d3. To check the presented theory, we carried out a detailed comparison between these results and analogous data, obtained by the atomic Roothaan-Hartree-Fock method [2]. © 1993 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450404
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  • 88
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    Solution of atomic and molecular Schrödinger equation described by hyperspherical coordinates (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 385-390 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Schrödinger equation for an atom or molecule is expressed in terms of hyperspherical coordinates. The eigenfunction is expanded in a series of orthonormal complete sets: Yλ,μ(Ω), eigenfunctions of generalized angular momentum scalar operator, and Lvn, generalized Laguerre polynomials. The recurrence relation of the expansion coefficients are derived and the eigenvalues can be obtained from the secular equation. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450405
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  • 89
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    Dipole, quadrupole, octupole, and dipole-octupole polarizabilities at real and imaginary frequencies for H, HE, and H2 and the dispersion-energy coefficients for interactions between them (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 349-361 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have calculated certain dynamic polarizabilities (for both real and imaginary frequencies) for H, He, and H2 and the dispersion-energy coefficients for long-range interactions between them. We have done so in a sum-over-states formalism with explicitly electron-correlated wave functions to describe the states. To be precise, we have determined the dipole (α1), quadrupole (α2), and octupole (α3) polarizabilities of H and He for real frequencies (ω) in a range between zero and the first electronic-transition frequency and for imaginary frequencies (iω) on a 32-point Gauss-Legendre grid running from zero to ħω = 20 Eh, and for H2, we have found the dipole (α), quadrupole (C), and dipole-octupole (E) polarizability tensors for the same real and imaginary frequencies. The dispersion-energy coefficients, obtained by combining the sum-over-states for-malism for the polarizabilities with analytic integration over ω, gave values of C6, C8, and C10 for the atom-atom systems; C06, C26, C08, C28, and C48 for the atom-diatom systems; and C6, C′6 and C″6 for the H2—H2 system. Nearly all the results are considered to be more reliable than those hitherto published and some have been obtained for the first time, e.g., C(iω), E(ω), and E(iω) for H2 and C08, C48, and C48 for the H—H2 system. © 1993 John Wiley & Sons, Inc.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450403
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    Theoretical and computational models for organic chemistry. Edited by S. J. Formosinho, I.G. Csizmadia, and L.G. Arnaut, Nato Asi Series C, vol. 339, Kluwer, Dordrecht, 1991 (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 403-403 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450408
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450501
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  • 92
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    Atomic integrals containing r23λr13μr12ν with λ, μ, ν ≥ -2 (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 445-470 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, the efficient evaluation of the atomic integrals I =∫r1ar2br3cr23λr13μr12νe-αr1-βr2-γr3dτ with one or two factors rij-2 is described. These integrals are necessary for a lower-bound calculation for Li-like systems using the method of variance minimization or Temple's formula. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450504
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    Møller-Plesset expansion of the dispersion energy in the ring approximation (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 409-431 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Coupled-cluster equations for the calculation of the nonexpanded (fully damped) dispersion energy are derived. These equations are solved in the ring approximation using the Møller-Plesset expansion in terms of the fluctuation potentials WA and WB for the individual molecules. Numerical results of high-order perturbative calculations for the He, H2, LiH, H2O, and HF dimers are presented and compared with the converged results computed using the same basis sets. It is found that the convergence of the Møller-Plesset expansion of the dispersion energy in the ring approximation is very fast. The padé approximants still accelerate this already good convergence. For all complexes studied in this paper, the sum of the corrections through the second-order in WA + WB reproduces over 99% of the converged value. The sum of third- and higher-order corrections in the ring approximation is found to be one or two orders of magnitude smaller than the sum of second-order terms not included in the ring approximation and, therefore, may be safely neglected. Thus, it appears that a second-order calculation, which does not require iterating coupled-cluster equations or solving random phase approximation equations, offers the best compromise between accuracy and computational requirements. © 1993 John Wiley & Sons, Inc.
    Additional Material: 12 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450502
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    General algebraic expressions of totally symmetric potential functions for AXn (n = 3,4) molecules (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 471-484 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The integrity bases for representations of the nuclear permutation groups Sn (n = 3,4) in the space of internal coordinates describing AXn molecules are determined. This allows optimal expressions of the molecular potential energy functions in terms of internal coordinates that are totally symmetric with respect to permutations of indistinguishable nuclei. © 1993 John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450505
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450601
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    List of participants (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 491-505 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450603
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    Introduction (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 489-490 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450602
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    Accurate second-order correlation energies for Mg and Ar (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 563-572 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A p-version finite element method has been used to calculate second-order pair and total correlation energies for closed-shell Mg and Ar. Comparison with the best results found in the literature suggests that the present values are the most accurate and that the method should perform comparatively better for heavier elements. © 1993 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450607
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    4-Currents in relativistic quantum chemistryIt is a pleasure to dedicate this paper to Professor Enrico Clementi, whose energy, initiative, and technical brilliance have contributed so much to the development of quantum science. Among the astonishing range of fields to which Professor Clementi has made important contributions is relativistic quantum chemistry, and we are happy to be able to discuss one aspect of this field in the present paper. (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 573-585 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some topics in relativistic quantum chemistry are reviewed with special emphasis on 4-currents and 4-potentials. It is shown that, both in molecular quantum theory and in solid-state physics, calculations can include relativistic and magnetic effects by means of 4-currents without an excessive increase in complication, provided that 4-component Dirac spinors are used rather than the Pauli approximation. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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    On the use of corresponding orbitals for the construction of mutually orthogonal orbital sets (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 587-590 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Consider two orbital sets χk, k = 1…m and η1, 1 = 1…n, which are mutually nonorthogonal. Provided that n 〉 m, at least n - m orbitals of the set {η} can be orthogonalized to the set {χ} by a transformation within the set {η}. The orthogonalization of the remaining orbitals of {η} to the set {χ} requires a transformation in which the χk appear explicitly. The orthogonalization of one orbital set to another is relevant for SCF optimizations in a truncated basis set, in the presence of frozen occupied orbitals. Examples are frozen core calculations, ECP calculations, and embedded cluster calculations, where the cluster is embedded in a frozen environment. A simple orthogonalization scheme, which makes use of a corresponding orbital transformation, is presented. It is suggested that with a small, well-defined extension of the set {η} the complete orthogonalization can be done with a transformation in which the {χ} do not appear explicitly. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450609
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