The Laplace transformed divide-expand-consolidate resolution of the identity second-order Moller-Plesset perturbation (DEC-LT-RIMP2) theory method

被引：24

作者：

Kjaergaard, Thomas ^{[1
]}

机构：

[1] Aarhus Univ, Dept Chem, qLEAP Ctr Theoret Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 146卷 / 04期

基金：

欧洲研究理事会;

关键词：

LOCAL CORRELATION APPROACH; CORRELATED MOLECULAR CALCULATIONS; ELECTRONIC-STRUCTURE CALCULATIONS; AUXILIARY BASIS-SETS; GAUSSIAN-BASIS SETS; COUPLED-CLUSTER; LARGE SYSTEMS; AB-INITIO; FRAGMENTATION APPROACH; CHEMISTRY CALCULATIONS;

D O I：

10.1063/1.4973710

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：

The divide-expand-consolidate resolution of the identity second-order Moller-Plesset perturbation (DEC-RI-MP2) theory method introduced in Baudin et al. [J. Chem. Phys. 144, 054102 (2016)] is significantly improved by introducing the Laplace transform of the orbital energy denominator in order to construct the double amplitudes directly in the local basis. Furthermore, this paper introduces the auxiliary reduction procedure, which reduces the set of the auxiliary functions employed in the individual fragments. The resulting Laplace transformed divide-expand-consolidate resolution of the identity second-order Moller-Plesset perturbation method is applied to the insulin molecule where we obtain a factor 9.5 speedup compared to the DEC-RI-MP2 method. Published by AIP Publishing.

引用

页数：13

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