A NEW QUANTUM PROPAGATOR FOR HARD-SPHERE AND CAVITY SYSTEMS

被引:57
作者
CAO, J
BERNE, BJ
机构
[1] Department of Chemistry, Columbia University, New York
关键词
D O I
10.1063/1.463076
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
A new short time propagator for a particle interacting with a hard sphere or with a hard sphere cavity is derived. This new propagator is shown to be a much better approximation than the image approximations used in the literature and should prove useful for path integral or Green function Monte Carlo simulations. The simple example of the radial distribution function of a hard sphere gas is calculated using the new propagator as well as the older image approximation propagator and is shown to converge much more rapidly to the ab initio result.
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页码:2382 / 2385
页数:4
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