Tuckerman M.E. Statistical Mechanics: Theory and Molecular Simulation

Oxford University Press, 2010, 696 pages, ISBN: 0198525265Complex 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.Classical mechanics
Theoretical foundations of classical statistical mechanics
The microcanonical ensemble and introduction to molecular dynamics
The canonical ensemble
The isobaric ensembles
The grand canonical ensemble
MonteCarlo
Free energy calculations
Quantum mechanics
Quantum ensembles and the density matrix
The quantum ideal gases: Fermi–Dirac and Bose–Einstein statistics
The Feynman path integral
Classical time-dependent statistical mechanics
Quantum time-dependent statistical mechanics
The Langevin and generalized Langevin equations
Critical phenomena