MONTE-CARLO EIGENVALUE AND VARIANCE ESTIMATES FROM SEVERAL FUNCTIONAL OPTIMIZATIONS

被引：47

作者：

ALEXANDER, SA

COLDWELL, RL

MONKHORST, HJ

MORGAN, JD

机构：

[1] HARVARD UNIV,DEPT CHEM & PHYS,CAMBRIDGE,MA 02138

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

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

[4] INST ASTROPHYS & PLANETARY EXPLORAT,ALACHUA,FL 32615

[5] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 09期

关键词：

D O I：

10.1063/1.461532

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：

Using several simple systems as examples, we show that the choice of optimization functional can have a significant influence on the accuracy of variational Monte Carlo calculations. In addition, we demonstrate that the Monte Carlo analog of the Rayleigh-Ritz procedure, which explicitly orthogonalizes ground and excited states, can be used to produce accurate eigenvalue and variance estimates of excited states.

引用

页码：6622 / 6633

页数：12

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