Efficient linear-scaling calculation of response properties: Density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory

被引：55
|
作者：
Beer, Matthias [1 ]
Ochsenfeld, Christian [1 ]
机构：
[1] Univ Tubingen, D-72076 Tubingen, Germany
来源：
JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 22期
关键词：
D O I：
10.1063/1.2940731
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：
A density matrix-based Laplace reformulation of coupled-perturbed self-consistent field (CPSCF) theory is presented. It allows a direct, instead of iterative, solution for the integral-independent part of the density matrix-based CPSCF (D-CPSCF) equations [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007)]. In this way, the matrix-multiplication overhead compared to molecular orbital-based solutions is reduced to a minimum, while at the same time, the linear-scaling behavior of D-CPSCF theory is preserved. The present Laplace-based equation solver is expected to be of general applicability. (C) 2008 American Institute of Physics.
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页数：4
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