Path integral simulations of atomic and molecular systems

被引:81
作者
Chakravarty, C
机构
[1] Department of Chemistry, Indian Institute of Technology-Delhi, New Delhi
关键词
D O I
10.1080/014423597230190
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
The path integral picture of the statistical mechanics of quantum many-body systems is presented from the point of view of developing simulation algorithms. Monte Carlo and molecular dynamics techniques for systems of distinguishable quantum particles, bosons and fermions are reviewed. Path integral simulations of atomic liquids and solids, quantum clusters and solvated electrons are described and the usefulness of such techniques for understanding phenomena such as orientational transitions, surface adsorption and rates of quantum processes is discussed.
引用
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页码:421 / 444
页数:24
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