Statistical Mechanics: Theory and Molecular Simulation (Hardcover)

<內容簡介>

*Solutions manual available on request from the publisher's website
*Useful both to students as a textbook and to practitioners as a reference tool.
*Treats both basic principles in classical and quantum statistical mechanics as well as modern computational methods
*Includes topics not usually treated in textbooks - such as the path-integral formulation of quantum statistical mechanics.
*Chapters written in a graduated fashion - topics are discussed simply at first then gradually increase in complexity and mathematical rigor.
*Provides both model and real-world examples.
*Each chapter has a problem set at the end.

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.

 <章節目錄>

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