Efficient calculation of coupled Kohn-Sham dynamic susceptibility functions and dispersion energies with density fitting

被引：96

作者：

Bukowski, R ^{[1
]}

Podeszwa, R ^{[1
]}

Szalewicz, K ^{[1
]}

机构：

[1] Univ Delaware, Dept Phys & Astron, Sharp Lab, Newark, DE 19716 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 414卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2005.08.048

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 new algorithm based on density fitting approximation is presented for the coupled Kohn-Sham frequency-dependent dynamic susceptibilities. The method can be used with all functionals, including the hybrid ones. The susceptibilities can then be employed in calculations of dispersion energies. The scaling of the calculations is reduced from the sixth to the fifth power of the system size. This opens new avenues for accurate calculation of dispersion interactions in systems containing a few dozen atoms. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：111 / 116

页数：6

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