Statistical Mechanics: Theory and Molecular Simulation

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OUP Oxford, Feb 11, 2010 - Science - 720 pages
2 Reviews
Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.
 

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Extraordinary statistical mechanics book as well as its computer simulation theme throughout the book. Tuckerman makes very good connection between principles and practical simulations. I would recommend to everyone who would like to learn how statistical mechanics is applied to simulations. Bravo!  

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The most understandable book of statistical physics on simulations I have ever read. Highly recommended!!

Contents

1 Classical mechanics
1
2 Theoretical foundations of classical statistical mechanics
54
3 The microcanonical ensemble and introduction to molecular dynamics
75
4 The canonical ensemble
135
5 The isobaric ensembles
218
6 The grand canonical ensemble
265
7 Monte Carlo
280
8 Free energy calculations
315
13 Classical timedependent statistical mechanics
495
14 Quantum timedependent statistical mechanics
530
15 The Langevin and generalized Langevin equations
572
16 Critical phenomena
609
Appendix A Properties of the Dirac deltafunction
653
Appendix B Evaluation of energies and forces
656
Appendix C Proof of the Trotter theorem
667
Appendix D Laplace transforms
670

9 Quantum mechanics
365
10 Quantum ensembles and the density matrix
395
FermiDirac and BoseEinstein statistics
409
12 The Feynman path integral
446

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About the author (2010)

Mark E. Tuckerman, Ph.D. Professor of Chemistry and Mathematics New York University Mark E. Tuckerman obtained his undergraduate degree in Physics at the University of California Berkeley in 1986 and his PhD in Physics from Columbia University. From 1993-1994, he held a postdoctoral fellowship at the IBM Research Laboratory in Zurich, Switzerland followed by a position sponsored by the National Science Foundation in Advanced Computing at the University of Pennsylvania from 1995-1996. He joined the faculty of New York University in 1997 where he is currently Professor of Chemistry and Mathematics. Tuckerman's research interests include theoretical studies of reactions in solution, organic reactions on semi-conductor surfaces, and dynamics of molecular crystals. He is also active in the development of methodology of molecular dynamics (including new techniques for enhancing conformational sampling and prediction of free energies in biological systems) and novel approaches to electronic structure and ab initio molecular dynamics calculations.

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