On the Singular Limit of the Quantum Classical Molecular Dynamics Model

On the Singular Limit of the Quantum Classical Molecular Dynamics Model
Author: Folkmar A. Bornemann
Publisher:
Total Pages: 19
Release: 1997
Genre: Molecular dynamics
ISBN:

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Abstract: "In molecular dynamics applications there is a growing interest in so-called 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 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 quantum adiabatic theorem. The proof uses the method of 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 funnel consisting of infinitely many trajectories."

From Quantum to Classical Molecular Dynamics

From Quantum to Classical Molecular Dynamics
Author: Christian Lubich
Publisher: European Mathematical Society
Total Pages: 164
Release: 2008
Genre: Mathematics
ISBN: 9783037190678

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Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations. This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrodinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.

Quantum-classical Molecular Dynamics as an Approximation to Full Quantum Dynamics

Quantum-classical Molecular Dynamics as an Approximation to Full Quantum Dynamics
Author: Folkmar A. Bornemann
Publisher:
Total Pages: 0
Release: 1995
Genre: Molecular dynamics
ISBN:

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Abstract: "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 wavefunction and short wave asymptotics for its 'classical' part. Both steps can be rigorously justified under certain smallness assumptions. Moreover, the results imply that neither the time-dependent self-consistent field method nor mixed quantum-semi-classical models lead to better approximations than QCMD since they depend on the separation step, too. On the other hand, the theory leads to a characterization of the critical situations in which the models are in danger of largely deviating from the solution of the full Schrödinger equation. These critical situations are exemplified in an illustrative numerical simulation: the collinear collision of an Argon atom with a harmonic quantum oscillator."

Scientific Computing in Chemical Engineering II

Scientific Computing in Chemical Engineering II
Author: Frerich Keil
Publisher: Springer Science & Business Media
Total Pages: 457
Release: 2012-12-06
Genre: Science
ISBN: 3642601855

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The application of modern methods in numerical mathematics on problems in chemical engineering is essential for designing, analyzing and running chemical processes and even entire plants. Scientific Computing in Chemical Engineering II gives the state of the art from the point of view of numerical mathematicians as well as that of engineers. The present volume as part of a two-volume edition covers topics such as the simulation of reactive flows, reaction engineering, reaction diffusion problems, and molecular properties. The volume is aimed at scientists, practitioners and graduate students in chemical engineering, industrial engineering and numerical mathematics.

Approximation Properties and Limits of the Quantum Classical Molecular Dynamics Model

Approximation Properties and Limits of the Quantum Classical Molecular Dynamics Model
Author: Christof Schütte
Publisher:
Total Pages: 15
Release: 1997
Genre: Mechanics
ISBN:

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Abstract: "In molecular dynamics applications there is a growing interest in including quantum effects for simulations of larger molecules. This paper is concerned with mixed quantum-classical models which are currently discussed: the so-called QCMD model with variants and the time- dependent Born-Oppenheimer approximation. All these models are known to approximate the full quantum dynamical evolution -- under different assumptions, however. We review the meaning of these assumptions and the scope of the approximation. In particular, we characterize those typical problematic situations where a mixed model might largely deviate from the full quantum evolution. One such situation of specific interest, a non- adiabatic excitation at certain energy level crossings, can promisingly be dealt with by a modification of the QCMD model that we suggest."

Homogenization in Time of Singularly Perturbed Mechanical Systems

Homogenization in Time of Singularly Perturbed Mechanical Systems
Author: Folkmar Bornemann
Publisher: Springer
Total Pages: 166
Release: 2006-11-15
Genre: Mathematics
ISBN: 3540697845

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This book is about the explicit elimination of fast oscillatory scales in dynamical systems, which is important for efficient computer-simulations and our understanding of model hierarchies. The author presents his new direct method, homogenization in time, based on energy principles and weak convergence techniques. How to use this method is shown in several general cases taken from classical and quantum mechanics. The results are applied to special problems from plasma physics, molecular dynamics and quantum chemistry. Background material from functional analysis is provided and explained to make this book accessible for a general audience of graduate students and researchers.

Computational Molecular Dynamics: Challenges, Methods, Ideas

Computational Molecular Dynamics: Challenges, Methods, Ideas
Author: Peter Deuflhard
Publisher: Springer Science & Business Media
Total Pages: 500
Release: 2012-12-06
Genre: Mathematics
ISBN: 3642583601

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On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.

Analysis, Modeling and Simulation of Multiscale Problems

Analysis, Modeling and Simulation of Multiscale Problems
Author: Alexander Mielke
Publisher: Springer Science & Business Media
Total Pages: 704
Release: 2006-10-14
Genre: Mathematics
ISBN: 3540356576

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This book reports recent mathematical developments in the Programme "Analysis, Modeling and Simulation of Multiscale Problems", which started as a German research initiative in 2006. Multiscale problems occur in many fields of science, such as microstructures in materials, sharp-interface models, many-particle systems and motions on different spatial and temporal scales in quantum mechanics or in molecular dynamics. The book presents current mathematical foundations of modeling, and proposes efficient numerical treatment.

Multiple Time Scale Dynamics

Multiple Time Scale Dynamics
Author: Christian Kuehn
Publisher: Springer
Total Pages: 816
Release: 2015-02-25
Genre: Mathematics
ISBN: 3319123165

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This book provides an introduction to dynamical systems with multiple time scales. The approach it takes is to provide an overview of key areas, particularly topics that are less available in the introductory form. The broad range of topics included makes it accessible for students and researchers new to the field to gain a quick and thorough overview. The first of its kind, this book merges a wide variety of different mathematical techniques into a more unified framework. The book is highly illustrated with many examples and exercises and an extensive bibliography. The target audience of this book are senior undergraduates, graduate students as well as researchers interested in using the multiple time scale dynamics theory in nonlinear science, either from a theoretical or a mathematical modeling perspective.

Second Order Transitions in Quantum Classical Molecular Dynamics

Second Order Transitions in Quantum Classical Molecular Dynamics
Author: Peter Nettesheim
Publisher:
Total Pages: 15
Release: 1998
Genre: Molecular dynamics
ISBN:

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Abstract: "Mixed quantum-classical models have attracted considerable interest due to the expectation that they correctly describe non-adiabatic processes of full quantum dynamics. One of these models, the so-called QCMD model, represents most degrees of freedom of the molecular system by the means of classical mechanics but an important, small portion of the system is modeled by a quantum wavefunction: the wavefunction is nonlinearly coupled to the classical motion via a singularly perturbed Schrödinger equation. In extension to the analysis given by F.A. Bornemann [Homogenization in Time of Singularly Perturbed Mechanical Systems, Lecture Notes in Mathematics, no. 1687, 1998, Springer, Berlin], the article presents an asymptotic expansion up to second order in the perturbation parameter. This result allows for the construction of new models and numerical integration schemes."