Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes

被引：41

作者：

Lee, HS ^{[1
]}

Herbert, JM ^{[1
]}

McCoy, AB ^{[1
]}

机构：

[1] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 12期

关键词：

D O I：

10.1063/1.478444

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：

Several adiabatic extensions to the diffusion Monte Carlo approach are presented. In the first, an adiabatic form of the finite field method is developed for the systematic evaluation of expectation values. In addition, an adiabatic flexible node method for calculating excited states is described. The above methods are applied to NeSH and Ar2HCl where comparisons to results of variational calculations can be made. (C) 1999 American Institute of Physics. [S0021-9606(99)02712-9].

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页码：5481 / 5484

页数：4

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