Statistical Mechanics: Theory and Molecular Simulation (Hardcover)

Mark E. Tuckerman

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商品描述

<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

商品描述(中文翻譯)

內容簡介:

* 可從出版商網站索取解答手冊
* 對學生和從業人員都是一本有用的教科書和參考工具
* 同時涵蓋古典和量子統計力學的基本原理以及現代計算方法
* 包含通常教科書不涉及的主題,如量子統計力學的路徑積分表述
* 章節以漸進的方式撰寫,主題一開始簡單討論,然後逐漸增加複雜性和數學嚴謹性
* 提供模型和現實世界的例子
* 每章末尾都有一套問題集

這本書的目的是將平衡和時間相依性統計力學的基本概念與解決現實應用中出現的複雜問題所使用的現代技術結合在一起,為新手使用者和開發者準備,使他們能夠成為這個令人興奮且快速發展的研究領域的積極參與者。這本專著首次將古典和量子力學的詳細回顧與最常用的系統同時討論,並結合分子動力學和蒙特卡羅等現代計算技術,還包括重要主題,如自由能計算、線性響應理論、諧振浴和廣義Langevin方程、臨界現象和高級構型取樣方法。因此,新手使用者和開發者能夠在這個令人興奮且快速發展的研究領域中獲得堅實的基礎,而經驗豐富的從業人員則會發現這本書是該領域的有用參考工具。

章節目錄:

1: 引言
2: 古典力學
3: 古典統計力學的理論基礎
4: 微正準集合和分子動力學簡介
5: 正準集合
6: 等壓集合
7: 廣正準集合
8: 統計力學中的蒙特卡羅方法
9: 自由能計算
10: 量子力學
11: 量子集合和密度矩陣
12: 量子理想氣體:費米-狄拉克統計和玻色-愛因斯坦統計
13: 費曼路徑積分
14: 古典時間相依統計力學和離平衡系統
15: 量子時間相依統計力學
16: 廣義Langevin方程
17: 高級取樣方法