Cholesky-decomposed densities in Laplace-based second-order Moller-Plesset perturbation theory

被引:51
|
作者
Zienau, Jan [1 ]
Clin, Lucien [1 ]
Doser, Bernd [1 ]
Ochsenfeld, Christian [1 ]
机构
[1] Univ Tubingen, D-72076 Tubingen, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 20期
关键词
ab initio calculations; electron correlations; integral equations; Laplace equations; orbital calculations; perturbation theory; ELECTRONIC-STRUCTURE CALCULATIONS; GAUSSIAN-BASIS SETS; MP2; ENERGY; APPROXIMATIONS; INTEGRALS; SYSTEMS; MATRIX;
D O I
10.1063/1.3142592
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
Based on our linear-scaling atomic orbital second-order Moller-Plesset perturbation theory (AO-MP2) method [J. Chem. Phys. 130, 064107 (2009)], we explore the use of Cholesky-decomposed pseudodensity (CDD) matrices within the Laplace formulation. Numerically significant contributions are preselected using our multipole-based integral estimates as upper bounds to two-electron integrals so that the 1/R(6) decay behavior of transformed Coulomb-type products is exploited. In addition, we combine our new CDD-MP2 method with the resolution of the identity (RI) approach. Even though the use of RI results in a method that shows a quadratic scaling behavior in the dominant steps, gains of up to one or two orders of magnitude vs. our original AO-MP2 method are observed in particular for larger basis sets.
引用
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页数:4
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