On the Brillouin-Zone Integrations in Second-Order Many-Body Perturbation Calculations for Extended Systems of One-Dimensional Periodicity

被引：24

作者：

Shimazaki, Tomomi ^{[4
]}

Hirata, So ^{[1
,2
,3
]}

机构：

[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Univ Florida, Dept Chem, Ctr Macromol Sci & Engn, Gainesville, FL 32611 USA

[3] Univ Florida, Dept Phys, Ctr Macromol Sci & Engn, Gainesville, FL 32611 USA

[4] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058568, Japan

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 13期

关键词：

many-body perturbation theory; polymers; periodic boundary conditions; Brillouin-zone integrations; quasi-particle energy bands; SPECIAL POINTS; POLYACETYLENE;

D O I：

10.1002/qua.22176

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 validity and accuracy of various ways of drastically reducing the number of k-points in the Brillouin zone integrations Occurring in second-order many-body perturbation calculations of one-dimensional solids has been investigated. The most promising approximation can recover correlation energies of polyethylene and polyacetylene within 1% of converged values at less than a tenth of usual computational cost. The quasi-particle energy bands have also been reproduced quantitatively with the same approximation. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2953-2959, 2009

引用

页码：2953 / 2959

页数：7

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