Comments on the quantum Monte Carlo method and the density matrix theory

被引：4
|
作者：
Politi, JRD
Custodio, R
机构：
[1] Univ Estadual Campinas, Inst Quim, Dept Quim Fis, BR-13083970 Campinas, SP, Brazil
[2] Univ Brasilia, Inst Quim, BR-79910900 Brasilia, DF, Brazil
来源：
JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 11期
关键词：
D O I：
10.1063/1.1558393
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：
Density matrix theory is implemented in a variational quantum Monte Carlo computation of electronic properties of atoms and molecules. Differences between electronic densities from conventional and density matrix methods are detected. However, calculated properties present similar behavior and partial antisymmetry can be ignored in the cases studied. (C) 2003 American Institute of Physics.
引用
收藏
页码：4781 / 4783
页数：3
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