Remarks on large-scale matrix diagonalization using a Lagrange-Newton-Raphson minimization in a subspace

被引：13

作者：

Anglada, JM

Besalú, E

Bofill, JM

机构：

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

[2] CSIC, Cid, E-08034 Barcelona, Catalunya, Spain

[3] Univ Girona, Dept Quim, E-17071 Girona, Catalunya, Spain

[4] Univ Girona, Inst Quim Computac, E-17071 Girona, Catalunya, Spain

[5] Univ Barcelona, Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Catalunya, Spain

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1999年 / 103卷 / 02期

关键词：

large-scale matrix diagonalization; Lagrange-Newton-Raphson minimization; Ritz-Galerkin method;

D O I：

10.1007/s002140050527

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 present a matrix diagonalization method where the diagonalization is carried out through a normal Lagrange-Newton-Raphson method solved in a subspace. The subspace is generated using the correction vector that predicts the standard Lagrange-Newton-Raphson formula in the full space. Some numerical examples and the performance of the algorithm are given.

引用

页码：163 / 166

页数：4

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[1] A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI) [J].