Time domain localized-density-matrix method

被引：54
|
作者：
Yokojima, S [1 ]
Chen, GH [1 ]
机构：
[1] Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 292卷 / 4-6期
关键词：
D O I：
10.1016/S0009-2614(98)00712-X
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 recently developed linear scaling localized-density-matrix method is modified, and the equation of motion for reduced single electron density matrix is solved for the absorption spectra of polyacetylene oligomers in the time-domain. The modified method requires much less computer memory which enables us to calculate linear optical response of larger oligomers containing up to 2000 carbon atoms. Different values of critical lengths are employed in the calculations, and their roles are clarified. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：379 / 383
页数：5
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