Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions

被引：44

作者：

Aquilante, Francesco ^{[1
]}

Pedersen, Thomas Bondo ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 449卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2007.10.087

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 scaled opposite spin second-order Moller-Plesset (SOS-MP2) energy expression is reformulated using Cholesky decomposition of the amplitude matrix. The resulting algorithm requires an auxiliary basis or Cholesky representation of the two-electron integrals and shows fourth-order scaling with system size. Based on an analysis of operation counts, we estimate that the present approach is computationally advantageous compared to the analogous fourth-order algorithms that employ Laplace transforms. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：354 / 357

页数：4

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