Statistical Mechanics and Molecular Simulations

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Oxford University Press, Feb 1, 2008 - Computers - 512 pages
2 Reviews
Theoreticians are increasingly being asked to solve problems that cross traditional disciplinary lines. By uniting basic concepts in equilibrium and time-dependent statistical mechanics with modern computational techniques, this book provides a comprehensive view of how theory proceeds from concepts to model construction to practical algorithms. - ;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
53
3 The microcanonical ensemble and introduction to molecular dynamics
74
4 The canonical ensemble
133
5 The isobaric ensembles
214
6 The grand canonical ensemble
261
7 Monte Carlo
277
8 Free energy calculations
312
13 Classical timedependent statistical mechanics
491
14 Quantum timedependent statistical mechanics
526
15 The Langevin and generalized Langevin equations
568
16 Critical phenomena
605
Properties of the Dirac deltafunction
649
Evaluation of energies and forces
652
Proof of the Trotter theorem
663
Laplace transforms
666

9 Quantum mechanics
362
10 Quantum ensembles and the density matrix
391
FermiDirac and BoseEinstein statistics
405
12 The Feynman path integral
442

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