Density fitting with auxiliary basis sets from Cholesky decompositions

被引：146

作者：

Pedersen, Thomas Bondo ^{[1
]}

Aquilante, Francesco ^{[2
]}

Lindh, Roland ^{[1
]}

机构：

[1] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden

[2] Univ Geneva, Dept Phys Chem, CH-1211 Geneva 4, Switzerland

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2009年 / 124卷 / 1-2期

基金：

瑞典研究理事会; 瑞士国家科学基金会;

关键词：

Cholesky decomposition; Density fitting; Resolution of the identity; Ab initio methods; Linear scaling; ELECTRONIC-STRUCTURE CALCULATIONS; APPROXIMATE COULOMB POTENTIALS; MOLECULAR WAVE-FUNCTIONS; GAUSSIAN-BASIS SETS; ANO BASIS-SETS; LINEAR COMBINATION; ROW ATOMS; RI-CC2; CALCULATIONS; ENERGY CALCULATIONS; QUANTUM-CHEMISTRY;

D O I：

10.1007/s00214-009-0608-y

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：

Recent progress in the use of Cholesky decomposition techniques within the density fitting approximation of two-electron integrals is reviewed with emphasis on the theoretical background. Special attention is paid to the fact that errors due to the density fitting approximation can be controlled by constructing auxiliary basis sets by means of Cholesky decomposition of either the entire or certain subblocks of the molecular two-electron integral matrix. Finally, the prospects of trivial linear-scaling calculation of fitting coefficients in the Cholesky decomposition-based density fitting scheme are outlined.

引用

页码：1 / 10

页数：10

共 78 条

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