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  • 1
    Publication Date: 2020-08-05
    Description: Das heutige Leben ist durchdrungen von komplexen Technologien. Ohne Kommunikationsnetze, Internet, Mobilfunk, Logistik, Verkehrstechnik, medizinische Apparate, etc. könnte die moderne Gesellschaft nicht funktionieren. Fast alle dieser Technologien haben einen hohen Mathematikanteil. Der "normale Bürger"' weiss davon nichts, der Schulunterricht könnte dem ein wenig abhelfen. Einige mathematische Aspekte dieser Technologien sind einfach und sogar spielerisch intuitiv zugänglich. Solche Anwendungen, die zusätzlich noch der Lebensumwelt der Schüler zugehören, können dazu genutzt werden, die mathematische Modellierung, also die mathematische Herangehensweise an die Lösung praktischer Fragen, anschaulich zu erläutern. Gerade in der diskreten Mathematik können hier, quasi "nebenbei" mathematische Theorien erarbeitet und Teilaspekte (Definitionen, Fragestellungen, einfache Sachverhalte) durch eigenständiges Entdecken der Schüler entwickelt werden. Wir beginnen mit einigen Beispielen.
    Keywords: ddc:510
    Language: German
    Type: reportzib , doc-type:preprint
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  • 2
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    Publication Date: 2020-08-05
    Description: Den kürzesten Weg in einem Graphen zu finden ist ein klassisches Problem der Graphentheorie. Über einen Vortrag zu diesem Thema beim Tag der Mathematik 2007 von R. Borndörfer kam ich in Kontakt mit dem Konrad-Zuse-Zentrum (ZIB), das sich u.a. mit Wegeoptimierung beschäftigt. Ein Forschungsschwerpunkt dort ist im Rahmen eines Projekts zur Chipverifikation das Zählen von Lösungen, das, wie wir sehen werden, eng mit dem Zählen von Wegen zusammenhängt. Anhand von zwei Fragen aus der Graphentheorie soll diese Facharbeit unterschiedliche Lösungsmethoden untersuchen. Wie bestimmt man den kürzesten Weg zwischen zwei Knoten in einem Graphen und wie findet man alle möglichen Wege? Nach einer Einführung in die Graphentheorie und einer Konkretisierung der Probleme wird zunächst für beide eine Lösung mit auf Graphen basierenden Algorithmen vorgestellt. Während der Algorithmus von Dijkstra sehr bekannt ist, habe ich für das Zählen von Wegen einen eigenen Algorithmus auf der Basis der Tiefensuche entwickelt. Im zweiten Teil der Arbeit wird das Konzept der ganzzahligen Programmierung vorgestellt und die Lösungsmöglichkeiten für Wegeprobleme, die sich darüber ergeben. Schließlich wurden die vorgestellten Algorithmen am Beispiel des S- und U-Bahnnetzes von Berlin implementiert und mit Programmen, die die gleichen Fragen über ganzzahlige Programmierung lösen, verglichen.
    Keywords: ddc:510
    Language: German
    Type: reportzib , doc-type:preprint
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  • 3
    Publication Date: 2016-06-09
    Description: This paper is intended to be a first step towards the continuous dependence of dynamical contact problems on the initial data as well as the uniqueness of a solution. Moreover, it provides the basis for a proof of the convergence of popular time integration schemes as the Newmark method. We study a frictionless dynamical contact problem between both linearly elastic and viscoelastic bodies which is formulated via the Signorini contact conditions. For viscoelastic materials fulfilling the Kelvin-Voigt constitutive law, we find a characterization of the class of problems which satisfy a perturbation result in a non-trivial mix of norms in function space. This characterization is given in the form of a stability condition on the contact stresses at the contact boundaries. Furthermore, we present perturbation results for two well-established approximations of the classical Signorini condition: The Signorini condition formulated in velocities and the model of normal compliance, both satisfying even a sharper version of our stability condition.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 4
    Publication Date: 2020-08-05
    Description: Most data networks nowadays use shortest path protocols to route the traffic. Given administrative routing lengths for the links of the network, all data packets are sent along shortest paths with respect to these lengths from their source to their destination. In this paper, we present an integer programming algorithm for the minimum congestion unsplittable shortest path routing problem, which arises in the operational planning of such networks. Given a capacitated directed graph and a set of communication demands, the goal is to find routing lengths that define a unique shortest path for each demand and minimize the maximum congestion over all links in the resulting routing. We illustrate the general decomposition approach our algorithm is based on, present the integer and linear programming models used to solve the master and the client problem, and discuss the most important implementational aspects. Finally, we report computational results for various benchmark problems, which demonstrate the efficiency of our algorithm.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 5
    Publication Date: 2020-12-15
    Description: This paper introduces the "line connectivity problem", a generalization of the Steiner tree problem and a special case of the line planning problem. We study its complexity and give an IP formulation in terms of an exponential number of constraints associated with "line cut constraints". These inequalities can be separated in polynomial time. We also generalize the Steiner partition inequalities.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 6
    Publication Date: 2020-08-05
    Description: Testing is the process of stimulating a system with inputs in order to reveal hidden parts of the system state. In the case of non-deterministic systems, the difficulty arises that an input pattern can generate several possible outcomes. Some of these outcomes allow to distinguish between different hypotheses about the system state, while others do~not. In this paper, we present a novel approach to find, for non-deterministic systems modeled as constraints over variables, tests that allow to distinguish among the hypotheses as good as possible. The idea is to assess the quality of a test by determining the ratio of distinguishing (good) and not distinguishing (bad) outcomes. This measure refines previous notions proposed in the literature on model-based testing and can be computed using model counting techniques. We propose and analyze a greedy-type algorithm to solve this test optimization problem, using existing model counters as a building block. We give preliminary experimental results of our method, and discuss possible improvements.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 7
    Publication Date: 2021-08-05
    Description: Starting with the description of the Traveling Salesmen Problem formulation as given by van Vyve and Wolsey in the article Approximate extended formulations'', we investigate the effects of small variations onto the performance of contemporary mixed integer programming solvers. We will show that even minor changes in the formulation of the model can result in performance difference of more than a factor of 1000. As the results show it is not obvious which changes will result in performance improvements and which not.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 8
    Publication Date: 2022-03-14
    Description: Orbitopes can be used to handle symmetries which arise in integer programming formulations with an inherent assignment structure. We investigate the detection of symmetries appearing in this approach. We show that detecting so-called orbitopal symmetries is graph-isomorphism hard in general, but can be performed in linear time if the assignment structure is known.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 9
    Publication Date: 2019-01-29
    Description: Regional hyperthermia is a cancer therapy aiming at heating tumors using phased array applicators. This article provides an overview over current mathematical challenges of delivering individually optimal treatments. The focus is on therapy planning and identification of technical as well as physiological quantities from MR thermometry measurements.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 10
    Publication Date: 2019-05-10
    Description: Reasons for the failure of adaptive methods to deliver improved efficiency when integrating monodomain models for myocardiac excitation are discussed. Two closely related techniques for reducing the computational complexity of linearly implicit integrators, deliberate sparsing and splitting, are investigated with respect to their impact on computing time and accuracy.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 11
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    Publication Date: 2020-08-05
    Description: We investigate the computation of periodic timetables for public transport by mixed integer programming. After introducing the problem, we describe two mathematical models for periodic timetabling, the PERIODIC EVENT SCHEDULING PROBLEM (PESP) and the QUADRATIC SEMI-ASSIGNMENT PROBLEM. Specifically, we give an overview of existing integer programming (IP) formulations for both models. An important contribution of our work are new IP formulations for the PESP based on time discretization. We provide an analytical comparison of these formulations and describe different techniques that allow a more efficient solution by mixed integer programming. In a preliminary computational study, on the basis of standard IP solvers, we compare different formulations for computing periodic timetables. Our results justify a further investigation of the time discretization approach. Typically the timetable is optimized for the current traffic situation. The main difficulty with this approach is that after introducing the new timetable the passengers’ travel behavior may differ from that assumed for the computation. Motivated by this problem, we examine an iterative timetabling procedure that is a combination of timetable computation and passenger routing. We discuss the algorithmic issues of the passenger routing and study properties of the computed timetables. Finally, we confirm our theoretical results on the basis of an own implementation.
    Description: Wir untersuchen die Berechnung von Taktfahrplänen für den öffentlichen Verkehr mit gemischt-ganzzahliger Programmierung (MIP). Im Anschluss an die Problembeschreibung, stellen wir zwei mathematische Modellierungen vor, das PERIODIC EVENT SCHEDULING PROBLEM (PESP) und das QUADRATIC SEMI-ASSIGNMENT PROBLEM. Wichtiger Bestandteil ist ein Überblick über existierende ganzzahlige Formulierungen beider Modelle. Wir entwickeln neue ganzzahlige Formulierungen für das PESP auf der Basis von Zeitdiskretisierung. Diese werden analytisch miteinander verglichen und wir beschreiben verschiedene Techniken, die eine effizientere Lösung der Formulierungen mit gemischt-ganzzahliger Programmierung ermöglichen. In einer ersten Rechenstudie, unter Verwendung gängiger MIP-Löser, vergleichen wir verschiedene ganzzahlige Formulierungen zur Berechnung von Taktfahrplänen. Unsere Ergebnisse rechtfertigen eine weitere Untersuchung des Zeitdiskretisierungsansatzes. In der Regel werden Fahrpläne mit Bezug auf die gegenwärtige Verkehrssituation optimiert. Dies birgt jedoch folgendes Problem. Wenn der neue Fahrplan eingeführt wird, ist es möglich, dass die Passagiere ein anderes Fahrverhalten zu Tage legen, als für die Berechnung des Fahrplans angenommen wurde. Vor diesem Hintergrund behandeln wir ein iteratives Verfahren zur Berechnung von Taktfahrplänen. Dieses ist eine Kombination aus Fahrplanberechnung und Passagierrouting. Neben den algorithmischen Details des Passagierroutings untersuchen wir Eigenschaften der berechneten Fahrpläne. Abschließend bestätigen wir unsere theoretischen Ergebnisse auf Grundlage einer eigenen Implementierung des Verfahrens.
    Keywords: ddc:510
    Language: English
    Type: masterthesis , doc-type:masterThesis
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  • 12
    Publication Date: 2020-08-05
    Description: This paper describes several experiments to explore the options for solving a class of mixed integer nonlinear programming problems that stem from a real-world mine production planning project. The only type of nonlinear constraints in these problems are bilinear equalities involving continuous variables, which enforce the ratios between elements in mixed material streams. A branch-and-bound algorithm to handle the integer variables has been tried in another project. However, this branch-and-bound algorithm is not effective for handling the nonlinear constraints. Therefore state-of-the-art nonlinear solvers are utilized to solve the resulting nonlinear subproblems in this work. The experiments were carried out using the NEOS server for optimization. After finding that current nonlinear programming solvers seem to lack suitable preprocessing capabilities, we preprocess the instances beforehand and use an heuristic approach to solve the nonlinear subproblems. In the appendix, we explain how to add a polynomial constraint handler that uses IPOPT as embedded nonlinear programming solver for the constraint programming framework SCIP. This is one of the crucial steps for implementing our algorithm in SCIP. We briefly described our approach and give an idea of the work involved.
    Keywords: ddc:510
    Language: English
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  • 13
    Publication Date: 2020-08-05
    Description: Dieser kurze Aufsatz zur Algorithmengeschichte ist Eberhard Knobloch, meinem Lieblings-Mathematikhistoriker, zum 65. Geburtstag gewidmet. Eberhard Knobloch hat immer, wenn ich ihm eine historische Frage zur Mathematik stellte, eine Antwort gewusst – fast immer auch sofort. Erst als ich mich selbst ein wenig und dazu amateurhaft mit Mathematikgeschichte beschäftigte, wurde mir bewusst, wie schwierig dieses „Geschäft“ ist. Man muss nicht nur mehrere (alte) Sprachen beherrschen, sondern auch die wissenschaftliche Bedeutung von Begriffen und Symbolen in früheren Zeiten kennen. Man muss zusätzlich herausfinden, was zur Zeit der Entstehung der Texte „allgemeines Wissen“ war, insbesondere, was seinerzeit gültige Beweisideen und -schritte waren, und daher damals keiner präzisen Definition oder Einführung bedurfte. Es gibt aber noch eine Steigerung des historischen Schwierigkeitsgrades: Algorithmengeschichte. Dies möchte ich in diesem Artikel kurz darlegen in der Hoffnung, dass sich Wissenschaftshistoriker dieses Themas noch intensiver annehmen, als sie das bisher tun. Der Grund ist, dass heute Algorithmen viele Bereiche unserer Alltagswelt steuern und unser tägliches Leben oft von funktionierenden Algorithmen abhängt. Daher wäre eine bessere Kenntnis der Algorithmengeschichte von großem Interesse.
    Keywords: ddc:510
    Language: German
    Type: reportzib , doc-type:preprint
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  • 14
    Publication Date: 2016-06-09
    Description: We consider first order optimality conditions for state constrained optimal control problems. In particular we study the case where the state equation has not enough regularity to admit existence of a Slater point in function space. We overcome this difficulty by a special transformation. Under a density condition we show existence of Lagrange multipliers, which have a representation via measures and additional regularity properties.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 15
    Publication Date: 2016-06-09
    Description: The enormous time lag between fast atomic motion and complex pro- tein folding events makes it almost impossible to compute molecular dy- namics on a high resolution. A common way to tackle this problem is to model the system dynamics as a Markov process. Yet for large molec- ular systems the resulting Markov chains can hardly be handled due to the curse of dimensionality. Coarse graining methods can be used to re- duce the dimension of a Markov chain, but it is still unclear how far the coarse grained Markov chain resembles the original system. In order to answer this question, two different coarse-graining methods were analysed and compared: a classical set-based reduction method and an alternative subspace-based approach, which is based on membership vectors instead of sets. On the basis of a small toy system, it could be shown, that in con- trast to the subset-based approach, the subspace-based reduction method preserves the Markov property as well as the essential dynamics of the original system.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 16
    Publication Date: 2021-02-19
    Description: Line planning is an important step in the strategic planning process of a public transportation system. In this paper, we discuss an optimization model for this problem in order to minimize operation costs while guaranteeing a certain level of quality of service, in terms of available transport capacity. We analyze the problem for path and tree network topologies as well as several categories of line operation that are important for the Quito Trolebus system. It turns out that, from a computational complexity worst case point of view, the problem is hard in all but the most simple variants. In practice, however, instances based on real data from the Trolebus System in Quito can be solved quite well, and significant optimization potentials can be demonstrated.
    Keywords: ddc:510
    Language: English
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  • 17
    Publication Date: 2020-08-05
    Description: It is well known that competitive analysis yields too pessimistic results when applied to the paging problem and it also cannot make a distinction between many paging strategies. Many deterministic paging algorithms achieve the same competitive ratio, ranging from inefficient strategies as flush-when-full to the good performing least-recently-used (LRU). In this paper, we study this fundamental online problem from the viewpoint of stochastic dominance. We show that when sequences are drawn from distributions modelling locality of reference, LRU is stochastically better than any other online paging algorithm.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 18
    Publication Date: 2020-12-15
    Description: Die Angebotsplanung im öffentlichen Nahverkehr umfasst die Aufgaben der Netz-, Linien-,Fahr- und Preisplanung. Wir stellen zwei mathematische Optimierungsmodelle zur Linien- und Preisplanung vor. Wir zeigen anhand von Berechnungen für die Verkehrsbetriebe in Potsdam(ViP), dass sich damit komplexe Zusammenhänge quantitativ analysieren lassen. Auf diese Weise untersuchen wir die Auswirkungen von Freiheitsgraden auf die Konstruktion von Linien und die Wahl von Reisewegen der Passagiere, Abhängigkeiten zwischen Kosten und Reisezeiten sowie den Einfluss verschiedener Preissysteme auf Nachfrage und Kostendeckung.
    Keywords: ddc:510
    Language: German
    Type: reportzib , doc-type:preprint
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  • 19
    Publication Date: 2022-03-14
    Description: This article introduces constraint integer programming (CIP), which is a novel way to combine constraint programming (CP) and mixed integer programming (MIP) methodologies. CIP is a generalization of MIP that supports the notion of general constraints as in CP. This approach is supported by the CIP framework SCIP, which also integrates techniques from SAT solving. SCIP is available in source code and free for non-commercial use. We demonstrate the usefulness of CIP on two tasks. First, we apply the constraint integer programming approach to pure mixed integer programs. Computational experiments show that SCIP is almost competitive to current state-of-the-art commercial MIP solvers. Second, we employ the CIP framework to solve chip design verification problems, which involve some highly non-linear constraint types that are very hard to handle by pure MIP solvers. The CIP approach is very effective here: it can apply the full sophisticated MIP machinery to the linear part of the problem, while dealing with the non-linear constraints by employing constraint programming techniques.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 20
    Publication Date: 2016-06-09
    Description: An extended mathematical framework for barrier methods for state constrained optimal control compared to [Schiela, ZIB-Report 07-07] is considered. This allows to apply the results derived there to more general classes of optimal control problems, in particular to boundary control and finite dimensional control.
    Keywords: ddc:510
    Language: English
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  • 21
    Publication Date: 2021-08-05
    Description: In the recent years there has been tremendous progress in the development of algorithms to find optimal solutions for integer programs. In many applications it is, however, desirable (or even necessary) to generate all feasible solutions. Examples arise in the areas of hardware and software verification and discrete geometry. In this paper, we investigate how to extend branch-and-cut integer programming frameworks to support the generation of all solutions. We propose a method to detect so-called unrestricted subtrees, which allows us to prune the integer program search tree and to collect several solutions simultaneously. We present computational results of this branch-and-count paradigm which show the potential of the unrestricted subtree detection.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 22
    Publication Date: 2020-08-05
    Description: Edmonds showed that the so-called rank inequalities and the nonnegativity constraints provide a complete linear description of the matroid polytope. By essentially adding Grötschel's cardinality forcing inequalities, we obtain a complete linear description of the cardinality constrained matroid polytope which is the convex hull of the incidence vectors of those independent sets that have a feasible cardinality. Moreover, we show how the separation problem for the cardinality forcing inequalities can be reduced to that for the rank inequalities. We also give necessary and sufficient conditions for a cardinality forcing inequality to be facet defining.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 23
    Publication Date: 2020-08-05
    Description: The paper describes a method for solution of very large overdetermined algebraic polynomial systems on an example that appears from a classification of all integrable 3-dimensional scalar discrete quasilinear equations $Q_3=0$ on an elementary cubic cell of the lattice ${\mathbb Z}^3$. The overdetermined polynomial algebraic system that has to be solved is far too large to be formulated. A probing' technique which replaces independent variables by random integers or zero allows to formulate subsets of this system. An automatic alteration of equation formulating steps and equation solving steps leads to an iteration process that solves the computational problem.
    Keywords: ddc:510
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  • 24
    Publication Date: 2020-08-05
    Description: An algorithmic method using conservation law multipliers is introduced that yields necessary and sufficient conditions to find invertible mappings of a given nonlinear PDE to some linear PDE and to construct such a mapping when it exists. Previous methods yielded such conditions from admitted point or contact symmetries of the nonlinear PDE. Through examples, these two linearization approaches are contrasted.
    Keywords: ddc:510
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  • 25
    Publication Date: 2021-02-26
    Description: We classify all integrable 3-dimensional scalar discrete affine linear equations $Q_3=0$ on an elementary cubic cell of the lattice ${\mathbb Z}^3$. An equation $Q_3=0$ %of such form is called integrable if it may be consistently imposed on all $3$-dimensional elementary faces of the lattice ${\mathbb Z}^4$. Under the natural requirement of invariance of the equation under the action of the complete group of symmetries of the cube we prove that the only ontrivial(non-linearizable) integrable equation from this class is the well-known dBKP-system.
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  • 26
    Publication Date: 2020-12-11
    Description: The article describes the online mathematics test {\tt http://lie.math.brocku.ca/mathtest}, its typical applications and experiences gathered.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 27
    Publication Date: 2020-08-05
    Description: We introduce (TTPlib), a data library for train timetabling problems that can be accessed at http://ttplib.zib.de. In version 1.0, the library contains data related to 50 scenarios. Most instances result from the combination of macroscopic railway networks and several train request sets for the German long distance area containing Hannover, Kassel and Fulda, short denoted by Ha-Ka-Fu. In this paper, we introduce the data concepts of TTPlib, describe the scenarios included in the library and provide a free visualization tool TraVis.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 28
    Publication Date: 2020-08-05
    Description: The purpose of this paper is twofold. An immediate practical use of the presented algorithm is its applicability to the parametric solution of underdetermined linear ordinary differential equations (ODEs) with coefficients that are arbitrary analytic functions in the independent variable. A second conceptual aim is to present an algorithm that is in some sense dual to the fundamental Euclids algorithm, and thus an alternative to the special case of a Gr\"{o}bner basis algorithm as it is used for solving linear ODE-systems. In the paper Euclids algorithm and the new dual version' are compared and their complementary strengths are analysed on the task of solving underdetermined ODEs. An implementation of the described algorithm is interactively accessible at http://lie.math.brocku.ca/crack/uode.
    Keywords: ddc:510
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  • 29
    Publication Date: 2020-08-05
    Description: This paper proposes a new method for probabilistic analysis of online algorithms that is based on the notion of stochastic dominance. We develop the method for the Online Bin Coloring problem introduced by Krumke et al. Using methods for the stochastic comparison of Markov chains we establish the strong result that the performance of the online algorithm GreedyFit is stochastically dominated by the performance of the algorithm OneBin for any number of items processed. This result gives a more realistic picture than competitive analysis and explains the behavior observed in simulations.
    Keywords: ddc:510
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  • 30
    Publication Date: 2020-12-15
    Description: The optimization of fare systems in public transit allows to pursue objectives such as the maximization of demand, revenue, profit, or social welfare. We propose a non-linear optimization approach to fare planning that is based on a detailed discrete choice model of user behavior. The approach allows to analyze different fare structures, optimization objectives, and operational scenarios involving, e.g., subsidies. We use the resulting models to compute optimized fare systems for the city of Potsdam, Germany.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 31
    Publication Date: 2022-03-14
    Description: Pseudo-Boolean problems generalize SAT problems by allowing linear constraints and a linear objective function. Different solvers, mainly having their roots in the SAT domain, have been proposed and compared,for instance, in Pseudo-Boolean evaluations. One can also formulate Pseudo-Boolean models as integer programming models. That is,Pseudo-Boolean problems lie on the border between the SAT domain and the integer programming field. In this paper, we approach Pseudo-Boolean problems from the integer programming side. We introduce the framework SCIP that implements constraint integer programming techniques. It integrates methods from constraint programming, integer programming, and SAT-solving: the solution of linear programming relaxations, propagation of linear as well as nonlinear constraints, and conflict analysis. We argue that this approach is suitable for Pseudo-Boolean instances containing general linear constraints, while it is less efficient for pure SAT problems. We present extensive computational experiments on the test set used for the Pseudo-Boolean evaluation 2007. We show that our approach is very efficient for optimization instances and competitive for feasibility problems. For the nonlinear parts, we also investigate the influence of linear programming relaxations and propagation methods on the performance. It turns out that both techniques are helpful for obtaining an efficient solution method.
    Keywords: ddc:510
    Language: English
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  • 32
    Publication Date: 2020-08-05
    Description: Millionen von Menschen werden allein in Deutschland täglich von Bussen, Bahnen und Flugzeugen transportiert. Der öffentliche Personenverkehr (ÖV) ist von großer Bedeutung für die Lebensqualität einzelner aber auch für die Leistungsfähigkeit ganzer Regionen. Qualität und Effizienz von ÖV-Systemen hängen ab von politischen Rahmenbedingungen (staatlich geplant, wettbewerblich organisiert) und der Eignung der Infrastruktur (Schienensysteme, Flughafenstandorte), vom vorhandenen Verkehrsangebot (Fahr- und Flugplan), von der Verwendung angemessener Technologien (Informations-, Kontroll- und Buchungssysteme) und dem bestmöglichen Einsatz der Betriebsmittel (Energie, Fahrzeuge und Personal). Die hierbei auftretenden Entscheidungs-, Planungs- und Optimierungsprobleme sind z.T. gigantisch und "schreien" aufgrund ihrer hohen Komplexität nach Unterstützung durch Mathematik. Dieser Artikel skizziert den Stand und die Bedeutung des Einsatzes von Mathematik bei der Planung und Durchführung von öffentlichem Personenverkehr, beschreibt die bestehenden Herausforderungen und regt zukunftsweisende Maßnahmen an.
    Keywords: ddc:510
    Language: German
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  • 33
    Publication Date: 2019-05-10
    Description: Pulse thermography of concrete structures is used in civil engineering for detecting voids, honeycombing and delamination. The physical situation is readily modeled by Fourier's law. Despite the simplicity of the PDE structure, quantitatively realistic numerical 3D simulation faces two major obstacles. First, the short heating pulse induces a thin boundary layer at the heated surface which encapsulates all information and therefore has to be resolved faithfully. Even with adaptive mesh refinement techniques, obtaining useful accuracies requires an unsatisfactorily fine discretization. Second, bulk material parameters and boundary conditions are barely known exactly. We address both issues by a semi-analytic reformulation of the heat transport problem and by parameter identification. Numerical results are compared with measurements of test specimens.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 34
    Publication Date: 2016-06-09
    Description: In this paper we are concerned with the application of interior point methods in function space to gradient constrained optimal control problems, governed by partial differential equations. We will derive existence of solutions together with first order optimality conditions. Afterwards we show continuity of the central path, together with convergence rates depending on the interior point parameter.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 35
    Publication Date: 2016-06-09
    Description: We consider an interior point method in function space for PDE constrained optimal control problems with state constraints. Our emphasis is on the construction and analysis of an algorithm that integrates a Newton path-following method with adaptive grid refinement. This is done in the framework of inexact Newton methods in function space, where the discretization error of each Newton step is controlled by adaptive grid refinement in the innermost loop. This allows to perform most of the required Newton steps on coarse grids, such that the overall computational time is dominated by the last few steps. For this purpose we propose an a-posteriori error estimator for a problem suited norm.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 36
    Publication Date: 2020-08-05
    Description: Ticket pricing in public transport usually takes a welfare or mnemonics maximization point of view. These approaches do not consider fairness in the sense that users of a shared infrastructure should pay for the costs that they generate. We propose an ansatz to determine fair ticket prices that combines concepts from cooperative game theory and integer programming. An application to pricing railway tickets for the intercity network of the Netherlands demonstrates that, in this sense, prices that are much fairer than standard ones can be computed in this way.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 37
    Publication Date: 2014-02-26
    Description: We present a second order sharp interface finite volume method for the solution of the three-dimensional poisson equation with variable coefficients on Cartesian grids. In particular, we focus on interface problems with discontinuities in the coefficient, the source term, the solution, and the fluxes across the interface. The method uses standard piecewiese trilinear finite elements for normal cells and a double piecewise trilinear ansatz for the solution on cells intersected by the interface resulting always in a compact 27-point stencil. Singularities associated with vanishing partial volumes of intersected grid cells are removed by a two-term asymptotic approach. In contrast to the 2D method presented by two of the authors in [M.~Oevermann, R.~Klein: A Cartesian grid finite volume method for elliptic equations with variable coefficients and embedded interfaces, J.~Comp.~Phys.~219 (2006)] we use a minimization technique to determine the unknown coefficients of the double trilinear ansatz. This simplifies the treatment of the different cut-cell types and avoids additional special operations for degenerated interface topologies. The resulting set of linear equations has been solved with a BiCGSTAB solver preconditioned with an algebraic multigrid. In various testcases -- including large coefficient ratios and non-smooth interfaces -- the method achieves second order of accuracy in the L_inf and L_2 norm.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 38
    Publication Date: 2020-08-05
    Description: Given a combinatorial optimization problem and a subset $N$ of natural numbers, we obtain a cardinality constrained version of this problem by permitting only those feasible solutions whose cardinalities are elements of $N$. In this paper we briefly touch on questions that addresses common grounds and differences of the complexity of a combinatorial optimization problem and its cardinality constrained version. Afterwards we focus on polytopes associated with cardinality constrained combinatorial optimization problems. Given an integer programming formulation for a combinatorial optimization problem, by essentially adding Grötschel's cardinality forcing inequalities, we obtain an integer programming formulation for its cardinality restricted version. Since the cardinality forcing inequalities in their original form are mostly not facet defining for the associated polyhedra, we discuss possibilities to strengthen them.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 39
    Publication Date: 2020-08-05
    Description: This survey concerns optimization problems arising in the design of survivable communication networks. It turns out that such problems can be modeled in a natural way as non-compact linear programming formulations based on multicommodity flow network models. These non-compact formulations involve an exponential number of path flow variables, and therefore require column generation to be solved to optimality. We consider several path-based survivability mechanisms and present results, both known and new, on the complexity of the corresponding column generation problems (called the pricing problems). We discuss results for the case of the single link (or node) failures scenarios, and extend the considerations to multiple link failures. Further, we classify the design problems corresponding to different survivability mechanisms according to the structure of their pricing problem. Finally, we show that almost all encountered pricing problems are hard to solve for scenarios admitting multiple failures.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 40
    Publication Date: 2021-02-19
    Description: We introduce an optimization model for the line planning problem in a public transportation system that aims at minimizing operational costs while ensuring a given level of quality of service in terms of available transport capacity. We discuss the computational complexity of the model for tree network topologies and line structures that arise in a real-world application at the Trolebus Integrated System in Quito. Computational results for this system are reported.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 41
    Publication Date: 2021-02-19
    Description: Line planning is an important step in the strategic planning process of a public transportation system. In this paper, we discuss an optimization model for this problem in order to minimize operation costs while guaranteeing a certain level of quality of service, in terms of available transport capacity. We analyze the problem for path and tree network topologies as well as several categories of line operation that are important for the Quito Trolebus system. It turns out that, from a computational complexity worst case point of view, the problem is hard in all but the most simple variants. In practice, however, instances based on real data from the Trolebus System in Quito can be solved quite well, and significant optimization potentials can be demonstrated.
    Keywords: ddc:510
    Language: English
    Type: reportzib , doc-type:preprint
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  • 42
    Publication Date: 2016-06-09
    Keywords: ddc:510
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 43
    Publication Date: 2020-08-05
    Description: wird nachgereicht
    Keywords: ddc:510
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 44
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 131-139 
    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 analytical approximation for the hypersurface E (pr-approximation) is given using the two- and three-center-functions pλμ and rμνλ, which is valid for any number N of atoms and is invariant with respect to the number of centers in its analytical structure (rule of construction). This is valid too if N is reduced either by the association of atoms or by transitions to infinity. pλμ can be fixed by two-center-systems. But rμνλ is still free except for the fulfilling of some simple requirements. The rule of construction proposed for E is an example for using so-called analytical computers.
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  • 45
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    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 general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Additional Material: 5 Tab.
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  • 46
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 219-224 
    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 calculations are presented on the hydrogen bond using a perturbation theory approach. Results confirm indications of earlier work that perturbation theory is capable of giving a reasonable description of hydrogen bonded systems.
    Additional Material: 1 Ill.
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  • 47
    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
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  • 48
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    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
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  • 49
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 297-301 
    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 expansion of the wave function for the 23S state of the two-electron atom in the neighbourhood of the singularity at r1 = r2 = 0 is considered. The restrictions imposed on the variational functions by this expansion are discussed. For the 23S state of He, Li+, N5+ the behaviour of the variational function based on the Fock expansion in the neighbourhood of this singularity is investigated. The agreement of the variational coefficients with the theoretical coefficients is satisfactory. The calculated values of E and 〈δ(r2)〉 for He, Li+, N5+ are given.
    Additional Material: 1 Tab.
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  • 50
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 317-325 
    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 method of calculating the energy of the long-range interaction between atoms and charges is presented. Simplification of the solution of the perturbation equations is achieved by a formal use of the “Double-Perturbation Method”. Numerical results for the energies of the 2pσ state of HeH+2 are obtained.
    Additional Material: 1 Tab.
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  • 51
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    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
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  • 52
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 445-483 
    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 earlier analysis of the canonical form of a pair of invertible operators obeying the exchange rule \documentclass{article}\pagestyle{empty}\begin{document}$$ AB = \omega BA $$\end{document} is extended to cover a set of operators, between each pair of which a relation of this type exists; and for which a power of each operator is the unit matrix. Such relations define a system which may be regarded as a generalization of the Dirac matrices of relativistic quantum mechanics. We concentrate upon the group theoretic aspects of such a system and its matrix representations. Applications arise from the fact that all projective representations of finite abelian groups take the form of a Dirac Group. In particular, the representations of the magnetic space groups, which are projective representations of the lattice groups, arise in this manner.
    Additional Material: 6 Tab.
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  • 53
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 13-15 
    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
    Additional Material: 1 Tab.
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  • 54
    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 π-electronic properties of furan, oxazole, benzofuran, benzoxazole, anthranil, and dibenzofuran are calculated by the semiempirical self-consistent-field molecular orbital method. A single set of parameters is found which satisfactorily reproduces the π → π* electronic transition energies and other π-electronic properties.
    Additional Material: 1 Ill.
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  • 55
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 67-71 
    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: Alternatives to the Mulliken method of partitioning the overlap charge density in self-consistent charge molecular-orbital calculations are examined. It is found that more realistic methods may lead to significantly different self-consistent charges, and different ordering of the electronic energy levels.
    Additional Material: 2 Tab.
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  • 56
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 621-634 
    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: Generalizing the method of Hirschfelder, Curtiss and Bird for the calculation of the polarizability of molecules, we have calculated both the diagonal and off-diagonal polarizability tensor elements of the nucleotide bases and base pairs. In the course of calculations also the components of the permanent dipole moments have been computed for these systems.On the basis of the results obtained we have determined also the critical field strengths necessary to break off a base pair and thus to induce the unwinding of the DNA double helix. According to the data obtained, a field strength of the order 108 V/cm can induce the unwinding of DNA if its direction lies in the plane of the base pairs.
    Additional Material: 3 Tab.
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  • 57
    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 electronic spectrum of biphenylene has been studied theoretically. The investigation is based on the semi-empirical LCAO SCF MO method with various degrees of approximations. The results have been analysed with regard to the following two factors: (a) The difference in effective electronegativity between the carbon atoms in the four-membered ring and the other carbon atoms in the molecule. (b) The inclusion of doubly excited configurations in the description of the π-electronic molecular states. The theory satisfactorily interprets the excitation energies and the nature of the electronic transitions. The predictions are particularly affected by the inclusion of the doubly excited configurations. On the basis of these results, the empirical parameters used are discussed.
    Additional Material: 4 Ill.
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  • 58
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 73-78 
    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 adiabetic theory of spin lattice relaxation is proposed. It is shown that if one takes account of the adiabatic adaptation of the electrons to the motion of the ionic complex the motor of the relaxation is not the crystalline potential modulation but the fluctuation of the effective magnetic field produced by the complex near the paramagnetic system.
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  • 59
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 107-113 
    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: Using the natural orbital representation and optimizing the exponents in the Slater-type orbital basis, configuration interaction type wave functions for the helium atom are given which combine compactness and high accuracy.
    Additional Material: 5 Tab.
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  • 60
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 141-143 
    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
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  • 61
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 185-194 
    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: Polarization is shown to play a non-negligible role in two properties of the ground state of benzene-iodine type complexes: their dipole moment, and the halogen infrared spectrum. These results, compared with preceding results concerning π-π complexes, suggest that the ground-state properties of charge-transfer complexes should not be interpreted exclusively by the usual resonance mode.
    Additional Material: 2 Ill.
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  • 62
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 225-230 
    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 zero-field splitting parameters D, E, and D* are calculated theoretically for four phenyl naphthalenes. Esr measurements show that the theoretical calculations are in good agreement with experiment. Comparison of the theoretical and experimental results gives some insight into the geometry of these molecules in their lowest triplet state.
    Additional Material: 2 Tab.
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  • 63
    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 quantum theory of the Faraday effect or magnetic rotatory power is set up for diamagnetic molecules and is based upon a variation-perturbation method which, unlike the usual Dirac perturbation theory, needs only the knowledge of the wave function ψ0(0) of the ground state of the non-perturbed molecule. The principle of this theory includes in the expression of the perturbed wave function, vectors which characterize the contribution of the different fields of perturbation. The quantities which descríbe the Faraday effect, obtained from the calculation of the electric and magnetic macroscopic dipole moments, are expressed from ψ0(0) and the vectors precedently introduced. They are determined by a variation calculus.
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  • 64
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 503-511 
    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 ground state wave-function of a two electrons atom may be represented to any accuracy by a 1S projected Slater determinant built on hypercomplex spin-orbitals.
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  • 65
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 535-535 
    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
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  • 66
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 553-568 
    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: Single-exponential functions of the forms 1s̄ = 1s, 2s̄ = N1(2s + b1s + a3s), 2p̄ = N2(2p + c3p) are introduced as an alternative to the Slater orbitals 1s, 2s, 2p for the atoms of the first period. The orbitals are intended for molecular calculations and the parameters a and c should be chosen in order to make the basis consistent with a given preliminary description of the molecule: see Part I, G. Del Re, Intern. J. Quantum Chem. 1, 293 (1967), but, first of all, a study of their behavior in atomic systems is necessary. Therefore orbital exponents and total atomic energies are determined by optimization: the promotion coefficients a and c are zero for best-atoms and the functions become strictly hydrogen-like orbitals. Comparisons are allowed with Slater's, Roothaan's, Ransil's and SCF orbitals.Given promoted 2s̄ and 2p̄ orbitals on carbon atoms in a carbon-carbon sigma bond, we fix the coefficient a and c in order to obtain one center sp orbitals orthogonal to one another. These are discussed, mapped and compared with the two center hybrids obtained by the Löwdin orthogonalization.
    Additional Material: 6 Ill.
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  • 67
    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: Procedures are presented which are expected to produce good numerical lower bounds to eigenvalues for Hamiltonians having continuous spectra. Further, it is observed how these lower bounds can be utilized in other estimation methods.
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  • 68
    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 general formalism is presented for the determination of the optimum natural orbitals within the various strongly orthogonal geminals of a wavefunction describing a 2N-electron closed-shell molecule or atom. The relationship to Hartree-Fock-Roothaan theory is established; the algorithm that is developed is quadratically convergent to the desired result, and does not ignore off diagonal Lagrangian multipliers, or require an infinite series of 2 × 2 orthogonal transformations of the original basis.
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  • 69
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    International Journal of Quantum Chemistry 3 (1969), S. 711-722 
    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 generalized algebraic eigenvalue problem (A - λB)x = 0 arises in the use of the variation method in quantum mechanics. If, within the limitations of the computer word-length, the basis set used to expand the trial wave function is linearly dependent, the matrix B becomes singular. Three different algorithms designed to deal with this difficulty have been investigated, paying special attention to the problem of identifying which members of the basis set are effectively linearly dependent. The advantages and limitations of each method are discussed.
    Additional Material: 1 Tab.
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  • 70
    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: Using the Rayleigh-Schrödinger perturbation formalism, expressions are obtained for the nth order energy and the nth order wave function. No restrictions are placed on the degeneracy of the state or the order of perturbation in which the degeneracies are resolved. By the use of suitable operators, the formulae are expressed in compact form.
    Additional Material: 2 Ill.
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  • 71
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    International Journal of Quantum Chemistry 3 (1969), S. 823-849 
    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 long range intermolecular forces in terms of the interaction energies between two conjugated molecules are computed and discussed for the cases: (a) a point charge and ethylene, (b) two ethylene molecules, (c) two hexatriene molecules, (d) two benzene molecules, (e) two naphthalene molecules, and (f) two polar merocyanine molecules. The calculations are based on Buckingham's theory of long range intermolecular forces and the author's values for multipole moments and polarizabilities presented previously. The advantage of the treatment is: asymmetric molecules are correctly described and the intermolecular potential is better approximated than by the usual dipole approximation.
    Additional Material: 17 Ill.
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  • 72
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    International Journal of Quantum Chemistry 3 (1969) 
    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
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  • 73
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    International Journal of Quantum Chemistry 3 (1969), S. 781-793 
    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: Radiation damping of three atoms in a radiation field is studied for both a linear and closed-chain configuration. One atom of the system is initially excited. Use is made of the Heitler-Ma perturbation procedure up to second order. The discussion is developed in terms of the symmetry of the interactions within the system. The interactions arising from dipole transitions perpendicular to the plane of the closed chain are shown to be similar to the interactions in a two-atom system, and the results are extended to cover larger rings.
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  • 74
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    International Journal of Quantum Chemistry 3 (1969), S. 1064-1066 
    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
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  • 75
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    International Journal of Quantum Chemistry 3 (1969), S. 1-2 
    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
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  • 76
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    International Journal of Quantum Chemistry 3 (1969), S. 45-56 
    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 configuration interaction method has been applied to the H2 and H3 systems. The effect of increasing the size of the atomic Slater-type orbital basis has been studied. A minimization procedure with respect to orbital exponents has been carried out.
    Additional Material: 4 Ill.
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  • 77
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    International Journal of Quantum Chemistry 3 (1969), S. 93-105 
    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 rotational projection operator previously introduced [12] serves here to build up an explicit formula for the non-relativistic energy associated with a spin-projected determinant. Corresponding orbitals are used throughout, and interchange of configuration space and Euler angles integrations provides rapidly an energy expression previously obtained either by use of Löwdin's projector (via first- and second-order density matrices (8)) or by mixed space and spin permutation operator (GF method (9)).
    Additional Material: 2 Tab.
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  • 78
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    International Journal of Quantum Chemistry 3 (1969), S. 893-901 
    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 protonic conductivity in ice crystals is considered within the framework of strong coupling developed earlier by the present authors for semiconductors with narrow bands and strong coupling of electrons with phonons. The generalization for a two-band model is developed. The model used is the one described by Gosar and Pintar, the principal feature of which is the concept of the protonic conduction bands. The analytical expression for the protonic mobility is given. The results of the theory are in qualitative agreement with the experimental data.
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  • 79
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    International Journal of Quantum Chemistry 3 (1969), S. 931-943 
    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 extended method of calculation for two shells of atomic electrons, based upon the use of non-orthogonal radial orbitals, is presented. The rules for going over from the radial integrals of the ordinary method of calculation to the linear combinations of radial integrals of the extended method of calculation are given. The numerical calculations are carried out for the ground states of lithium- and beryllium-like atomic systems.
    Additional Material: 2 Tab.
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  • 80
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    International Journal of Quantum Chemistry 3 (1969), S. 1013-1025 
    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: All-electron SCF-LCAO-MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.
    Additional Material: 3 Ill.
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  • 81
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    International Journal of Quantum Chemistry 3 (1969), S. 1055-1058 
    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
    Additional Material: 1 Tab.
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  • 82
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    International Journal of Quantum Chemistry 3 (1969), S. 1067-1068 
    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
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  • 83
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    International Journal of Quantum Chemistry 3 (1969) 
    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
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  • 84
    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 method for the determination of the virtual orbitals for configuration interaction is described. This method is a generalization of the one used by Watson in 1960 for the ground state of the beryllium atom. The important point in the method is to complete the set of functions used successively. As an illustration the method is applied to the ground state of the beryllium atom. The method seems to be efficient.
    Additional Material: 6 Tab.
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  • 85
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    International Journal of Quantum Chemistry 3 (1969), S. 57-66 
    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: Variational upper and lower bounds for the overlap between an approximate and the true wave function are proposed, and it is shown that the error bounds introduced recently by Gordon are special cases of the variational formulas.
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  • 86
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    International Journal of Quantum Chemistry 3 (1969), S. 79-92 
    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 π-electron distributions, spin densities, and energies of the first triplets of the nucleotide bases, uracil, thymine, cytosine, adenine, and guanine, were investigated in various semiempirical approximations. Results are presented for calculations using the semiempirical form of the closed-shell SCF configuration interaction method, of the different orbitals for different spins (unrestricted Hartree-Fock) treatment, with and without spin projection, and of the Roothaan's open-shell procedure.
    Additional Material: 1 Ill.
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  • 87
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    International Journal of Quantum Chemistry 3 (1969), S. 635-650 
    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: Iterative methods for the calculation of the lowest eigenvalue and the corresponding eigenvector are derived from the partitioned Schrödinger equation in matrix form. While they have a formal similarity to the Brillouin-Wigner perturbation expansion, they converge for a much wider class of matrices. The double iteration methods (DIM and DIMA) lead to a series of upper and lower bounds to the desired lowest eigenvalue in accordance with Löwdin's bracketing theorem and can be used in a strategy which insures convergence to the solution for arbitrarily large perturbations. A much more efficient single iteration method (SIMA) produces the proper solution even for numerically very ill-conditioned matrices (large offdiagonal elements and small separation of the diagonal elements from the lowest). An important feature of the iterative methods is their insensitivity toward roundoff errors which makes them especially suited for very large matrices, where direct diagonalisation, for example by the Jacobi method, is impracticable.
    Additional Material: 1 Ill.
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  • 88
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    International Journal of Quantum Chemistry 3 (1969), S. 699-710 
    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 generalization of a theorem on off-diagonal hypervirial relations is obtained and is used to demonstrate when to expect exact solutions of eigenvalue problems using the hypervirial method. Links are established between the hypervirial method and other approximation methods. The harmonic oscillator and hydrogen atom problems are given as examples.
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  • 89
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    International Journal of Quantum Chemistry 3 (1969), S. 750-750 
    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
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  • 90
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    International Journal of Quantum Chemistry 3 (1969), S. 1001-1012 
    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 mirror reflection symmetry which consists in the correlation of the substitution j → -j -1 with the reflection of the coordinate system and of m → -m with the reflection of the space with respect to the xy-plane has been applied to the quasi-spin formalism. The phases of the wave functions of the shell of equivalent atomic electrons treated as partially filled, as they relate to those when the same shell is treated as almost filled, have been established. The mirror reflection symmetry has been generalized for the supplementary quantum numbers used for distinguishing the terms of the same kind. The phases of the coefficients of fractional parentage of almost filled shell enabling us to determine them from those of partially filled shell have been specified. Corresponding phase relations for the matrix elements of operators have also been considered.
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  • 91
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    International Journal of Quantum Chemistry 3 (1969), S. 1058-1061 
    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
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  • 92
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    International Journal of Quantum Chemistry 3 (1969), S. 749-749 
    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
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  • 93
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    International Journal of Quantum Chemistry 3 (1969), S. 751-751 
    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
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  • 94
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    International Journal of Quantum Chemistry 3 (1969), S. 767-780 
    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 explicit form of a projection operator constructed from a linearly dependent set is found. The relationships with canonical orthonormalization and with the cofactor matrix of the set's metric matrix are discussed. Similar expressions are obtained for the inner projection of a positive definite operator using a linearly dependent set.
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  • 95
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    International Journal of Quantum Chemistry 3 (1969), S. 269-287 
    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
    Additional Material: 6 Ill.
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  • 96
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    International Journal of Quantum Chemistry 3 (1969), S. 327-347 
    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 examines the relationship between the topographical features of a molecular charge distribution and the kinetic energy of the system. Specifically, the spatial contributions to the kinetic energy are related to the Laplacian of the total charge density and to the gradients of the natural-orbital densities. It is concluded that a necessary requirement for molecular stability is the existence of a net negative curvature for the molecular charge distribution in the internuclear region. It is shown that the charge density accumulated in the internuclear region of a stable molecule is distributed in such a way as to keep the accompanying increase in the kinetic energy to a minimum. A comparison of the contributions to the kinetic energy from the atomic and molecular charge distributions indicates that in the formation of a stable molecule the contribution from the molecular charge density in the binding region is decreased relative to that of the atoms.
    Additional Material: 4 Ill.
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  • 97
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    International Journal of Quantum Chemistry 3 (1969), S. 489-492 
    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 method for the evaluation of the Fourier transform of two-center functions is presented.
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  • 98
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    International Journal of Quantum Chemistry 3 (1969), S. 513-521 
    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 translation is made of spin projection methods into the language of second quantization. This leads to a new formula for the Sanibel coefficients and expressions convenient to use for automatic calculation of spin projections.
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  • 99
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    International Journal of Quantum Chemistry 3 (1969), S. 537-551 
    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 problem of evaluating the long range terms (electrostatic, polarization, dispersion) of the interaction energy between molecules at intermediate distances (i.e. distances of the order of magnitude of the molecular dimensions) is considered. Instead of being approximated by its dipole part, the exact interaction Hamiltonian is treated as proposed by Longuet-Higgins [11], i.e. the matrix elements are interpreted as electrostatic interactions between state and transition charge distributions. These charge distributions are approximated in a systematic way by sets of point charges (localized on the atoms) or sets of dipoles (localized on the bonds). The various contributions to the energy may then be expressed in terms of atomic net charges and bond polarizabilities. More refined approximations of the charge distributions could be used and correspondingly improved formulae could be derived: as an example, a formula for the σ-π dispersion energy is derived, where the σ charge distributions are approximated by bond transition dipoles (leading to σ bond polarizabilities in the final formula) while the π charge distributions are approximated by atomic charges.
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  • 100
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    International Journal of Quantum Chemistry 3 (1969), S. 1061-1064 
    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
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