Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters

被引：21

作者：

Benoit, DM ^{[1
]}

Chavagnac, AX ^{[1
]}

Clary, DC ^{[1
]}

机构：

[1] Univ London Univ Coll, Dept Chem, London WC1H 0AJ, England

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 283卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(97)01396-1

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 look-up table algorithm is described that enhances the speed of quantum diffusion Monte Carlo calculations on molecular clusters. Application to benzene-H2O, benzene-D2O and phenol-H2O complexes illustrates the advantages of the method. (C) 1998 Elsevier Science B.V.

引用

页码：269 / 276

页数：8

共 23 条

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FISCHER, T
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[22] QUANTUM MONTE-CARLO STUDIES OF VIBRATIONAL-STATES IN MOLECULES AND CLUSTERS
SUHM, MA
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[J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1991, 204 (04): : 293 - 329
[23] BENZENE FORMS HYDROGEN-BONDS WITH WATER
SUZUKI, S
GREEN, PG
BUMGARNER, RE
DASGUPTA, S
GODDARD, WA
BLAKE, GA
[J]. SCIENCE, 1992, 257 (5072) : 942 - 944

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