Reduced scaling in electronic structure calculations using Cholesky decompositions

被引:397
作者
Koch, H [1 ]
de Merás, AS
Pedersen, TB
机构
[1] Univ Valencia, Inst Mol Sci, E-46100 Burjassot, Spain
[2] Norwegian Univ Sci & Technol, Dept Chem, N-7491 Trondheim, Norway
关键词
D O I
10.1063/1.1578621
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 demonstrate that substantial computational savings are attainable in electronic structure calculations using a Cholesky decomposition of the two-electron integral matrix. In most cases, the computational effort involved calculating the Cholesky decomposition is less than the construction of one Fock matrix using a direct O(N-2) procedure. (C) 2003 American Institute of Physics.
引用
收藏
页码:9481 / 9484
页数:4
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