Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

被引：585

作者：

Habershon, Scott ^{[1
]}

Manolopoulos, David E. ^{[2
]}

Markland, Thomas E. ^{[3
]}

Miller, Thomas F., III ^{[4
]}

机构：

[1] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

[2] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

[3] Stanford Univ, Dept Chem, Stanford, CA 94305 USA

[4] CALTECH, Dept Chem & Chem Engn, Pasadena, CA 91125 USA

来源：

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 | 2013年 / 64卷

基金：

美国国家科学基金会; 英国工程与自然科学研究理事会;

关键词：

quantum dynamics; path integral; tunneling; zero-point energy; time-correlation function; semiclassical theory; TIME-CORRELATION-FUNCTIONS; LIQUID PARA-HYDROGEN; TRANSITION-STATE THEORY; VIBRATIONAL-ENERGY RELAXATION; INITIAL-VALUE REPRESENTATION; MONTE-CARLO SIMULATIONS; STATISTICAL-MECHANICS; MAXIMUM-ENTROPY; PROTON-TRANSFER; SEMICLASSICAL DESCRIPTION;

D O I：

10.1146/annurev-physchem-040412-110122

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This article reviews the ring-polymer molecular dynamics model for condensed-phase quantum dynamics. This model, which involves classical evolution in an extended ring-polymer phase space, provides a practical approach to approximating the effects of quantum fluctuations on the dynamics of condensed-phase systems. The review covers the theory, implementation, applications, and limitations of the approximation.

引用

页码：387 / 413

页数：27

共 121 条

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Allen M. P., 1987, COMPUTER SIMULATION

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