Curvy steps for density matrix based energy minimization: tensor formulation and toy applications

被引：24

作者：

Head-Gordon, M ^{[1
]}

Shao, YH

Saravanan, C

White, CA

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

[3] Agere Syst, Elctroopt Devices Res, Murray Hill, NJ 07974 USA

来源：

MOLECULAR PHYSICS | 2003年 / 101卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268970210158722

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 unitary transformation-based framework is explained for varying the one-particle density matrix in a non-orthogonal expansion basis while preserving both the idempotency and electron number constraints. The equations are presented in a compact tensor formulation that permits the use of any representation for the matrices. A connection with the LNV method is established. Curvy steps, which are high order line searches along a chosen descent direction, are defined. Calculations with two toy model systems are presented to illustrate the nature of the displacements in this approach.

引用

页码：37 / 43

页数：7

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