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
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