Classical And Quantum Dynamics In Condensed Phase Simulations
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Classical And Quantum Dynamics In Condensed Phase Simulations
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Author : Bruce J Berne
language : en
Publisher: World Scientific
Release Date : 1998-06-17
Classical And Quantum Dynamics In Condensed Phase Simulations written by Bruce J Berne and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-06-17 with Science categories.
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems. This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically. Contents:Barrier Crossing: Classical Theory of Rare but Important Events (D Chandler)Monte Carlo Simulations (D Frenkel)Molecular Dynamics Methods for the Enhanced Sampling of Phase Space (B J Berne)Constrained and Nonequilibrium Molecular Dynamics (G Ciccotti & M Ferrario)From Erying to Kramers: Computation of Diffusive Barrier Crossing Rates (M J Ruiz-Montero)Monte Carlo Methods for Sampling of Rare Event States (W Janke)Proton Transfer in Ice (D Marx)Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions (H Jónsson et al.)RAW Quantum Transition State Theory (G Mills et al.)Dynamics of Peptide Folding (R Elber et al.)Theoretical Studies of Activated Processes in Biological Ion Channels (B Roux & S Crouzy)The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations (W H Miller)Tunneling in the Condensed Phase: Barrier Crossing and Dynamical Control (N Makri)Feynman Path Centroid Methods for Condensed Phase Quantum Dynamics (G A Voth)Quantum Molecular Dynamics Using Wigner Representation (V S Filinov et al.)Nonadiabatic Molecular Dynamics Methods for Diffusion (D Laria et al.)and other papers Readership: Computational and statistical physicists. Keywords:Quantum;Molecular Dynamics;DynamicsReviews: “… this volume is a useful introduction to currently popular, and widely-used techniques in chemical and statistical physics. The authors are well-respected researchers in the field and the level is appropriate to graduate students and researchers.” Journal of Statistical Physics
Comparisons Of Classical And Quantum Dynamics
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Author : William L. Hase
language : en
Publisher: JAI Press(NY)
Release Date : 1998
Comparisons Of Classical And Quantum Dynamics written by William L. Hase and has been published by JAI Press(NY) this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Dynamics categories.
Both classical and quantum mechanical methods are widely used to simulate the dynamics of chemical reactions and molecular motion. In recent work it has become possible to extend quantum dynamics calculations to larger systems, with up to five atoms and many vibrational/rotational states. Through faster and larger computers, enhancements of computational algorithms, and improvements in methodologies will allow quantum dynamical simulations of even larger systems, such extensions are expected to be rather slow and gradual. Thus, for the foreseeable future, classical trajectories are expected to remain a practical and general approach for simulating the dynamics of molecular processes. The seven chapters in this volume deal with: classical and quantum statistical mechanical simulations of the structures and thermodynamics of clusters; the correspondence between the classical and quantum mechanics of highly excited vibrational states; approximate quantum/classical approaches for simulating proton and electron transfer reactions in the condensed phase, and the transition state dynamics of A-B-C heavy-light-heavy systems; a comparison of classical and quantum mechanical calculations of properties of bimolecular reactions, ranging from state-to-state cross sections to thermal rate constants; and calssical and quantum dynamical studies of photon-induced processes on solid surfaces.
Classical And Quantum Dynamics In Condensed Phased Simulations
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Author : Bruce J. Berne
language : en
Publisher: World Scientific Publishing Company Incorporated
Release Date : 1998
Classical And Quantum Dynamics In Condensed Phased Simulations written by Bruce J. Berne and has been published by World Scientific Publishing Company Incorporated this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.
"this volume is a useful introduction to currently popular, and widely-used techniques in chemical and statistical physics. The authors are well-respected researchers in the field and the level is appropriate to graduate students and researchers".Journal of Statistical Physics, 1999
Classical And Quantum Dynamics
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Author : Walter Dittrich
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Classical And Quantum Dynamics written by Walter Dittrich and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Physics students who want to become familiar with advanced computational strategies in classical and quantum dynamics will find here a detailed treatment many worked examples. This new edition has been revised and enlarged with chapters on the action principle in classical electrodynamics, on the functional derivative approach, and on computing traces.
Quantum Dynamics Of Complex Molecular Systems
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Author : David A. Micha
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-11-22
Quantum Dynamics Of Complex Molecular Systems written by David A. Micha and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-11-22 with Science categories.
Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis. The present volume, based on a May 2005 workshop, examines and reviews the state-of-the-art in the development of new theoretical and computational methods to interpret the observed phenomena. Emphasis is on complex molecular processes involving surfaces, clusters, solute-solvent systems, materials, and biological systems. The research summarized in this book shows that much can be done to explain phenomena in systems excited by light or through atomic interactions. It demonstrates how to tackle the multidimensional dynamics arising from the atomic structure of a complex system, and addresses phenomena in condensed phases as well as phenomena at surfaces. The chapters on new methodological developments cover both phenomena in isolated systems, and phenomena which involve the statistical effects of an environment, such as fluctuations and dissipation. The methodology part explores new rigorous ways to formulate mixed quantum-classical dynamics in many dimensions, along with new ways to solve a many-atom Schroedinger equation, or the Liouville-von Neumann equation for the density operator, using trajectories and ideas related to hydrodynamics. Part I treats applications to complex molecular systems, and Part II covers new theoretical and computational methods
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1
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Author : Mauro Ferrario
language : en
Publisher: Springer
Release Date : 2007-03-09
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1 written by Mauro Ferrario and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-03-09 with Science categories.
This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.
Encyclopedia Of Chemical Physics And Physical Chemistry Fundamentals
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Author : John H. Moore
language : en
Publisher: Taylor & Francis
Release Date : 2001
Encyclopedia Of Chemical Physics And Physical Chemistry Fundamentals written by John H. Moore and has been published by Taylor & Francis this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Chemistry, Physical and theoretical categories.
Encyclopedia Of Chemical Physics And Physical Chemistry
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Author : John H. Moore
language : en
Publisher: CRC Press
Release Date : 2023-07-03
Encyclopedia Of Chemical Physics And Physical Chemistry written by John H. Moore and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-03 with Science categories.
The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Classical And Quantum Dynamics
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Author : Dittrich
language : en
Publisher:
Release Date : 1994
Classical And Quantum Dynamics written by Dittrich and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with categories.
Advances In Chemical Physics
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Author : Ilya Prigogine
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
Advances In Chemical Physics written by Ilya Prigogine and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-09 with Science categories.
This is the only series of volumes available that represents the cutting edge of research relative to advances in chemical physics. Provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Continues to report recent advances with significant, up-to-date chapters. Contributing authors are internationally recognized researchers.