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

页码：247 / 252

页数：6

共 13 条

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