A METHOD FOR RELATIVISTIC VARIATIONAL MONTE-CARLO CALCULATIONS

被引：6

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：

CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 05期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0009-2614(92)85165-7

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：

We report formulas and describe how to estimate the relativistic energy and related properties of atoms and molecules by variational Monte Carlo (VMC) simulations, without having to resort to perturbation approximations. Quantities required for these simulations are routinely coupled in nonrelativistic VMC. Therefore to modify an existing VMC computer program to incorporate relativity is a minor task. A recently reported scheme for optimizing parameters of a trial function is also applicable. We illustrate our technique by estimating the relativistic corrections to the ground-state energies of LiH and Li.

引用

页码：413 / 416

页数：4

共 13 条

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