Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

被引：34
|
作者：
Touma, Tsuguki [1 ]
Kobayashi, Masato [1 ,2 ]
Nakai, Hiromi [1 ,3 ]
机构：
[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Tokyo 1698555, Japan
[2] Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan
[3] Waseda Univ, Res Inst Sci & Engn, Tokyo 1698555, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 485卷 / 1-3期
关键词：
NONLINEAR-OPTICAL-PROPERTIES; MOLECULAR-ORBITAL METHODS; TAILORING APPROACH; ELONGATION METHOD; IMPLEMENTATION;
D O I：
10.1016/j.cplett.2009.12.043
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：
This Letter describes the extension of the linear-scaling divide-and-conquer (DC) approach to the time-dependent Hartree-Fock (TDHF) method for evaluating dynamic polarizabilities. In this DC-TDHF method, the density response appeared in the coupled perturbed Hartree-Fock equation of the TDHF method as well as the unperturbed Hartree-Fock density matrix are constructed in the DC manner. Numerical assessments demonstrate that the present DC-TDHF method gives highly accurate results with less computational costs. (C) 2009 Elsevier B. V. All rights reserved.
引用
收藏
页码：247 / 252
页数：6
相关论文
共 50 条
12345