Efficient linear algebra routines for symmetric matrices stored in packed form

被引：8

作者：

Ahlrichs, R ^{[1
]}

Tsereteli, K ^{[1
]}

机构：

[1] Univ Karlsruhe, Inst Chem Phys, Lehrstuhl Theoret Chem, D-76128 Karlsruhe, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2002年 / 23卷 / 02期

关键词：

SCF; RI-DFT; linear algebra; Cholesky factorization; matrix diagonalization;

D O I：

10.1002/jcc.10027

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum chemistry methods require various linear algebra routines for symmetric matrices, for example, diagonalization or Cholesky decomposition for positive matrices. We present a small set of these basic routines that are efficient and minimize memory requirements. (C) 2002 John Wiley Sons, Inc.

引用

页码：306 / 309

页数：4

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