Ab Initio Molecular Dynamics

Ab Initio Molecular Dynamics

Author: Dominik Marx

Publisher: Cambridge University Press

Published: 2009-04-30

Total Pages: 503

ISBN-13: 1139477196

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Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.


Computational Physics

Computational Physics

Author: Jos Thijssen

Publisher: Cambridge University Press

Published: 2007-03-22

Total Pages: 637

ISBN-13: 1139643762

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First published in 2007, this second edition describes the computational methods used in theoretical physics. New sections were added to cover finite element methods and lattice Boltzmann simulation, density functional theory, quantum molecular dynamics, Monte Carlo simulation, and diagonalisation of one-dimensional quantum systems. It covers many different areas of physics research and different computational methodologies, including computational methods such as Monte Carlo and molecular dynamics, various electronic structure methodologies, methods for solving partial differential equations, and lattice gauge theory. Throughout the book the relations between the methods used in different fields of physics are emphasised. Several new programs are described and can be downloaded from www.cambridge.org/9781107677135. The book requires a background in elementary programming, numerical analysis, and field theory, as well as undergraduate knowledge of condensed matter theory and statistical physics. It will be of interest to graduate students and researchers in theoretical, computational and experimental physics.


Handbook of Computational Chemistry

Handbook of Computational Chemistry

Author: Jerzy Leszczynski

Publisher: Springer Science & Business Media

Published: 2012-01-14

Total Pages: 1451

ISBN-13: 940070710X

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This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.


Radiation Induced Molecular Phenomena in Nucleic Acids

Radiation Induced Molecular Phenomena in Nucleic Acids

Author: Manoj Shukla

Publisher: Springer Science & Business Media

Published: 2008-05-08

Total Pages: 677

ISBN-13: 1402081847

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Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes.


Ageing and the Glass Transition

Ageing and the Glass Transition

Author: Malte Henkel

Publisher: Springer Science & Business Media

Published: 2007-04-24

Total Pages: 362

ISBN-13: 3540696830

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Understanding cooperative phenomena far from equilibrium is one of the fascinating challenges of present-day many-body physics. Glassy behaviour and the physical ageing process of such materials are paradigmatic examples. The present volume, primarily intended as introduction and reference, collects six extensive lectures addressing selected experimental and theoretical issues in the field of glassy systems.


Proceedings

Proceedings

Author: John von Neumann-Institut für Computing

Publisher: Forschungszentrum Jülich

Published: 2012

Total Pages: 421

ISBN-13: 3893367586

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Quantum Physics in One Dimension

Quantum Physics in One Dimension

Author: Thierry Giamarchi

Publisher: Oxford University Press

Published: 2004

Total Pages: 441

ISBN-13: 0198525001

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This volume presents in a pedagogical yet complete way correlated systems in one dimension. After an introduction to the basic concepts of correlated systems, it gives a step-by-step description of the techniques needed to treat one dimension, and discusses the resulting physics.