OPTIMIZATION OF QUANTUM MONTE-CARLO WAVE-FUNCTIONS USING ANALYTICAL DERIVATIVES

被引：22

作者：

BUECKERT, H ^{[1
]}

ROTHSTEIN, SM ^{[1
]}

VRBIK, J ^{[1
]}

机构：

[1] BROCK UNIV,DEPT MATH,ST CATHARINES L2S 3A1,ONTARIO,CANADA

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1992年 / 70卷 / 02期

关键词：

QUANTUM MONTE-CARLO; OPTIMIZATION; ELECTRON CORRELATION; LIH; H2O;

D O I：

10.1139/v92-052

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We show how to optimize many-parameter wavefunctions for use in quantum Monte Carlo by deriving and utilizing formulas for analytical rather than numerical evaluation of the required derivatives. We present these in a form which is easily vectorizable for use on a supercomputer. We also discuss several technical issues of variational Monte Carlo to ensure both an unbiased and efficient optimization. Finally, we illustrate our optimization scheme's numerical performance by optimizing ground-state wavefunctions for LiH and H2O, each with more than 100 variational parameters.

引用

页码：366 / 371

页数：6

共 15 条

[1] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F- [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2779-2783

[2] MONTE-CARLO SIMULATION OF A MANY-FERMION STUDY [J].

CEPERLEY, D ;

CHESTER, GV ;

KALOS, MH .

PHYSICAL REVIEW B, 1977, 16 (07) :3081-3099

[3] RELIABLE DIFFUSION QUANTUM MONTE-CARLO [J].

DEPASQUALE, MF ;

ROTHSTEIN, SM ;

VRBIK, J .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (06) :3629-3637

[4]

EAST AK, UNPUB

[5] QUANTUM MONTE-CARLO CALCULATIONS ON BE AND LIH [J].

HARRISON, RJ ;

HANDY, NC .

CHEMICAL PHYSICS LETTERS, 1985, 113 (03) :257-263

[6] OPTIMIZED TRIAL FUNCTIONS FOR QUANTUM MONTE-CARLO [J].

HUANG, SY ;

SUN, ZW ;

LESTER, WA .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :597-602

[7]

LANDAU DP, 1988, COMPUTER SIMULATION, P185

[8]

PRESS WH, 1986, NUMERICAL RECIPES AR, P522

[9] FIXED-NODE QUANTUM MONTE-CARLO FOR MOLECULES [J].

REYNOLDS, PJ ;

CEPERLEY, DM ;

ALDER, BJ ;

LESTER, WA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11) :5593-5603

[10] AB-INITIO SCF AND CL STUDIES ON GROUND-STATE OF WATER MOLECULE .1. COMPARISON OF CGTO AND STO BASIS SETS NEAR HARTREE-FOCK LIMIT [J].

ROSENBERG, BJ ;

SHAVITT, I .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (05) :2162-2174

← 1 2 →