Large-scale matrix diagonalization methods by direct optimization of Taylor expansion of Rayleigh-Ritz quotient up to third order

被引：2

作者：

Bofill, JM

Moreira, IDR

Anglada, JM

Illas, F

机构：

[1] Univ Barcelona, Dept Quim Organ, E-08028 Barcelona, Spain

[2] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain

[3] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[4] CSIC, Inst Invest Quim & Ambientals Barcelona, E-08034 Barcelona, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 329卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00991-X

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：

Large-scale matrix diagonalization methods by direct optimization of Taylor expansion of Rayleigh-Ritz quotient up to third order are presented. Some applications of the quadratic and cubic algorithms, focused in lowest, higher and degenerate roots are discussed and analyzed. The performances of the methods are similar to the Lagrange-Newton-Raphson diagonalization method. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：160 / 167

页数：8

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