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

页码：467 / 472

页数：6

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