Statistical Mechanics: Theory and Molecular Simulation THEORY AND MOLECULAR SIMULATION

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.

1 - Introduction
2 - Classical Mechanics
3 - Theoretical Foundations of Classical Statistical Mechanics
4 - The Microcanonical Ensemble and Introduction to Molecular Dynamics
5 - The Canonical Ensemble
6 - The Isobaric Ensembles
7 - The Grand Canonical Ensemble
8 - Monte Carlo Methods in Statistical Mechanics
9 - Free Energy Calculations
10 - Quantum Mechanics
11 - Quantum Ensembles and the Density Matrix
12 - Quantum Ideal Gases: Fermi-Dirac and Bose-Einstein Statistics
13 - The Feynman Path Integral
14 - Classical Time-Dependent Statistical Mechanics and Systems Away from Equilibrium
15 - Quantum Time-Dependent Statistical Mechanics
16 - The Generalized Langevin Equation
17 - Advanced Sampling Approaches
18 - Critical Phenomena
19 - Conclusions and Perspectives

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.