Using singular value decomposition for a compact presentation and improved interpretation of the CIS wave functions

被引：94

作者：

Mayer, I. ^{[1
]}

机构：

[1] Hungarian Acad Sci, Chem Res Ctr, H-1525 Budapest, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 437卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2007.02.038

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 presentation of the wave function corresponding to an individual CIS solution can be dramatically simplified by using the singular value decomposition method: after transformation it contains no more than min(n(occ), n(virt)) excitations, and is dominated by one or a few ones. This should facilitate the interpretations and finding connections with the experimental spectra. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：284 / 286

页数：3