A DENSITY-MATRIX DIVIDE-AND-CONQUER APPROACH FOR ELECTRONIC-STRUCTURE CALCULATIONS OF LARGE MOLECULES

被引：477

作者：

YANG, WT

LEE, TS

机构：

[1] Department of Chemistry, Duke University, Durham

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 13期

关键词：

D O I：

10.1063/1.470549

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：

A density matrix divide-and-conquer method is proposed for electronic structure calculation of large molecules. It is based on partition of density matrix and thus applicable to both density-functional and Hartree-Fock method. Compared to the original formulation with electron density, the present method is more efficient and as accurate. (C) 1995 American Institute of Physics.

引用

页码：5674 / 5678

页数：5

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