GUIDING-FUNCTION OPTIMIZATION IN BIASED-SELECTION MONTE-CARLO CALCULATIONS

被引：30

作者：

ALEXANDER, SA

COLDWELL, RL

MORGAN, JD

机构：

[1] HARVARD SMITHSONIAN CTR ASTROPHYS,INST THEORET ATOM & MOLEC PHYS,CAMBRIDGE,MA 02138

[2] UNIV DELAWARE,DEPT PHYS & ASTRON,NEWARK,DE 19716

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 11期

关键词：

D O I：

10.1063/1.463410

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：

We show that the guiding function, which is used to generate the Monte Carlo integration points in a biased-selection calculation, can be optimized so as to minimize the statistical error of an expectation value. For excited states we introduce an orthogonalizing part into the minimization functional to prevent ground and excited states from mixing.

引用

页码：8407 / 8414

页数：8

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