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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Numerische Mathematik 78 (1998), S. 359-376 
    ISSN: 0945-3245
    Keywords: Mathematics Subject Classification (1991): 34C15, 34C40, 70F20, 81Q15, 81V55
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract. The Car-Parrinello method for ab-initio molecular dynamics avoids the explicit minimization of energy functionals given by functional density theory in the context of the quantum adiabatic approximation (time-dependent Born-Oppenheimer approximation). Instead, it introduces a fictitious classical dynamics for the electronic orbitals. For many realistic systems this concept allowed first-principle computer simulations for the first time. In this paper we study the quantitative influence of the involved parameter $\mu$ , the fictitious electronic mass of the method. In particular, we prove by use of a carefully chosen two-time-scale asymptotics that the deviation of the Car-Parrinello method from the adiabatic model is of order ${\cal O}(\mu^{1/2})$ – provided one starts in the ground state of the electronic system and the electronic excitation spectrum satisfies a certain non-degeneracy condition. Analyzing a two-level model problem we prove that our result cannot be improved in general.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Numerische Mathematik 83 (1999), S. 179-186 
    ISSN: 0945-3245
    Keywords: Mathematics Subject Classification (1991):65M99, 34C15, 34C40, 70F20, 81Q15, 81V55
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Summary. The Car-Parrinello (CP) approach to ab initio molecular dynamics serves as an approximation to time-dependent Born-Oppenheimer (BO) calculations. It replaces the explicit minimization of the energy functional by a fictitious Newtonian dynamics and therefore introduces an artificial mass parameter $\mu$ which controls the electronic motion. A recent theoretical investigation shows that the CP-error, i.e., the deviation of the CP–solution from the BO-solution decreases like $\mu^{1/2}$ asymptotically. Since the computational effort increases like $\mu^{-1/2}$ , the choice of $\mu$ has to find a compromise between efficiency and accuracy. The asymptotical result is used in this paper to construct an easily implemented algorithm which automatically controls $\mu$ : the parameter $\mu$ is repeatedly adapted during the simulation by choosing $\mu$ as large as possible while pushing an error measure below a user-given tolerance. The performance and reliability of the algorithm is illustrated by a typical example.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Numerische Mathematik 75 (1996), S. 135-152 
    ISSN: 0945-3245
    Keywords: Mathematics Subject Classification (1991): 65F10, 65N30, 65N55
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Summary. The paper deals with certain adaptive multilevel methods at the confluence of nested multigrid methods and iterative methods based on the cascade principle of [10]. From the multigrid point of view, no correction cycles are needed; from the cascade principle view, a basic iteration method without any preconditioner is used at successive refinement levels. For a prescribed error tolerance on the final level, more iterations must be spent on coarser grids in order to allow for less iterations on finer grids. A first candidate of such a cascadic multigrid method was the recently suggested cascadic conjugate gradient method of [9], in short CCG method, whichused the CG method as basic iteration method on each level. In [18] it has been proven, that the CCG method is accurate with optimal complexity for elliptic problems in 2D and quasi-uniform triangulations. The present paper simplifies that theory and extends it to more general basic iteration methods like the traditional multigrid smoothers. Moreover, an adaptive control strategy for the number of iterations on successive refinement levels for possibly highly non-uniform grids is worked out on the basis of a posteriori estimates. Numerical tests confirm the efficiency and robustness of the cascadic multigrid method.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 1074-1083 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents a mathematical derivation of a model for quantum-classical molecular dynamics (QCMD) as a partial classical limit of the full Schrödinger equation. This limit is achieved in two steps: separation of the full wave function and short wave asymptotics for its "classical'' part. Both steps can be rigorously justified under the same smallness assumptions. This throws some light on the time-dependent self-consistent-field method and on mixed quantum-semiclassical models, which also depend on the separation step. On the other hand, the theory leads to a characterization of the critical situations in which the QCMD model is in danger of largely deviating from the solution of full Schrödinger equation. These critical situations are exemplified in an illustrative numerical simulation: the collinear collision of a classical particle with a harmonic quantum oscillator. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Computing and visualization in science 1 (1998), S. 137-144 
    ISSN: 1433-0369
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract. The adaptive Rothe method approaches a time-dependent PDE as an ODE in function space. This ODE is solved virtually using an adaptive state-of-the-art integrator. The actual realization of each time-step requires the numerical solution of an elliptic boundary value problem, thus perturbing the virtual function space method. The admissible size of that perturbation can be computed a priori and is prescribed as a tolerance to an adaptive multilevel finite element code, which provides each time-step with an individually adapted spatial mesh. In this way, the method avoids the well-known difficulties of the method of lines in higher space dimensions. During the last few years the adaptive Rothe method has been applied successfully to various problems with infinite speed of propagation of information. The present study concerns the adaptive Rothe method for hyperbolic equations in the model situation of the wave equation. All steps of the construction are given in detail and a numerical example (diffraction at a corner) is provided for the 2D wave equation. This example clearly indicates that the adaptive Rothe method is appropriate for problems which can generally benefit from mesh adaptation. This should be even more pronounced in the 3D case because of the strong Huygens' principle.
    Type of Medium: Electronic Resource
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  • 6
    Publication Date: 2014-02-26
    Description: A new adaptive multilevel approach for parabolic PDE's is presented. Full adaptivity of the algorithm is realized by combining multilevel time discretization, better known as extrapolation methods, and multilevel finite element space discretization. In the theoretical part of the paper the existence of asymptotic expansions in terms of time-steps for single-step methods in Hilbert space is established. Finite element approximation then leads to perturbed expansions, whose perturbations, however, can be pushed below a necessary level by means of an adaptive grid control. The theoretical presentation is independent of space dimension. In this part I of the paper details of the algorithm and numerical examples are given for the 1D case only. The numerical results clearly show the significant perspectives opened by the new algorithmic approach.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 7
    Publication Date: 2014-02-26
    Description: Part III of the paper is devoted to the construction of an adaptive FEM solver in two spatial dimensions, which is able to handle the singularly perturbed elliptic problems arising from discretization in time. The problems of error estimation and multilevel iterative solution of the linear systems - both uniformly well behaved with respect to the time step - can be solved simultaneously within the framework of preconditioning. A multilevel nodal basis preconditioner able to handle highly nonuniform meshes is derived. As a numerical example an application of the method to the bioheat-transfer equation is included. {\bf AMS CLASSIFICATION:} 65F10, 65F35, 65M50, 65M60, 65N30.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 8
    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
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
    Format: application/pdf
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  • 9
    Publication Date: 2014-02-26
    Description: \noindent In molecular dynamics applications there is a growing interest in so-called {\em mixed quantum-classical} models. These models describe most atoms of the molecular system by the means of classical mechanics but an important, small portion of the system by the means of quantum mechanics. A particularly extensively used model, the QCMD model, consists of a {\em singularly perturbed}\/ Schrödinger equation nonlinearly coupled to a classical Newtonian equation of motion. This paper studies the singular limit of the QCMD model for finite dimensional Hilbert spaces. The main result states that this limit is given by the time-dependent Born-Oppenheimer model of quantum theory---provided the Hamiltonian under consideration has a smooth spectral decomposition. This result is strongly related to the {\em quantum adiabatic theorem}. The proof uses the method of {\em weak convergence} by directly discussing the density matrix instead of the wave functions. This technique avoids the discussion of highly oscillatory phases. On the other hand, the limit of the QCMD model is of a different nature if the spectral decomposition of the Hamiltonian happens not to be smooth. We will present a generic example for which the limit set is not a unique trajectory of a limit dynamical system but rather a {\em funnel} consisting of infinitely many trajectories.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
    Format: application/pdf
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  • 10
    Publication Date: 2014-02-26
    Description: The adaptive Rothe method approaches a time-dependent PDE as an ODE in function space. This ODE is solved {\em virtually} using an adaptive state-of-the-art integrator. The {\em actual} realization of each time-step requires the numerical solution of an elliptic boundary value problem, thus {\em perturbing} the virtual function space method. The admissible size of that perturbation can be computed {\em a priori} and is prescribed as a tolerance to an adaptive multilevel finite element code, which provides each time-step with an individually adapted spatial mesh. In this way, the method avoids the well-known difficulties of the method of lines in higher space dimensions. During the last few years the adaptive Rothe method has been applied successfully to various problems with infinite speed of propagation of information. The present study concerns the adaptive Rothe method for hyperbolic equations in the model situation of the wave equation. All steps of the construction are given in detail and a numerical example (diffraction at a corner) is provided for the 2D wave equation. This example clearly indicates that the adaptive Rothe method is appropriate for problems which can generally benefit from mesh adaptation. This should be even more pronounced in the 3D case because of the strong Huygens' principle.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
    Format: application/pdf
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