An improved transition matrix for variational quantum Monte Carlo

被引：8

作者：

Mella, M ^{[1
]}

Luchow, A ^{[1
]}

Anderson, JB ^{[1
]}

机构：

[1] PENN STATE UNIV,DEPT CHEM,UNIVERSITY PK,PA 16802

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 3-5期

关键词：

D O I：

10.1016/S0009-2614(96)01482-0

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：

An improved transition matrix for variational Monte Carlo calculations is proposed. This matrix allows the use of larger time steps than the usual Langevin-based transition matrix and provides efficient sampling of electron positions in both the core and valence regions. Its efficiency and accuracy in predictions of energies for hydrogen-like systems and for the neon atom are demonstrated.

引用

收藏

页码：467 / 472

页数：6

相关论文

共 24 条

[1] CALCULATING ATOMIC PROPERTIES USING VARIATIONAL MONTE-CARLO [J].

ALEXANDER, SA ;

COLDWELL, RL .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (07) :2572-2575

[2] MONTE-CARLO EIGENVALUE AND VARIANCE ESTIMATES FROM SEVERAL FUNCTIONAL OPTIMIZATIONS [J].

ALEXANDER, SA ;

COLDWELL, RL ;

MONKHORST, HJ ;

MORGAN, JD .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (09) :6622-6633

[3] MONTE-CARLO STUDY OF IMPURITIES IN QUANTUM CLUSTERS - (H2HEN)-HE-4, N=2-19 [J].

BARNETT, RN ;

WHALEY, KB .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (04) :2953-2965

[4] VARIATIONAL AND DIFFUSION MONTE-CARLO TECHNIQUES FOR QUANTUM CLUSTERS [J].

BARNETT, RN ;

WHALEY, KB .

PHYSICAL REVIEW A, 1993, 47 (05) :4082-4098

[5]

BATROUNI GG, UNPUB

[6] INFINITESIMAL DIFFERENTIAL DIFFUSION QUANTUM MONTE-CARLO STUDY OF CUH SPECTROSCOPIC CONSTANTS [J].

BELOHOREC, P ;

ROTHSTEIN, SM ;

VRBIK, J .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (08) :6401-6405

[7]

BRESSANINI D, COMMUNICATION

[8]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[9] MOLECULAR SCHRODINGER EQUATION .1. 1-ELECTRON SOLUTIONS [J].

CONROY, H .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (05) :1327-&

[10] Accurate calculation of quantum and diffusion propagators arbitrary dimensions [J].

Drozdov, AN .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (02) :515-529