Ab initio molecular dynamics with density functional theory

被引：156
|
作者：
Tse, JS [1 ]
机构：
[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada
来源：
ANNUAL REVIEW OF PHYSICAL CHEMISTRY | 2002年 / 53卷
关键词：
molecular structures; reaction mechanisms; spectroscopic properties;
D O I：
10.1146/annurev.physchem.53.090401.105737
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：
Recent applications of density functional theory base ab initio molecular dynamics in chemical relevant systems are reviewed. The emphasis is on the dynamical aspect in the study of structures, reaction mechanisms, and electronic properties in both the molecular and condensed phases. Examples were chosen from fluxional molecules, solution reactions, and biological systems to illustrate the broad potential applications and unique information that can be obtained from ab initio molecular dynamics calculations. Recent advances in the development of efficient numerical algorithms for the prediction of spectroscopic properties are highlighted.
引用
收藏
页码：249 / 290
页数：46
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