Hybrid functionals applied to extended systems

被引：596

作者：

Marsman, M.

Paier, J.

Stroppa, A.

Kresse, G.

机构：

[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2008年 / 20卷 / 06期

关键词：

D O I：

10.1088/0953-8984/20/6/064201

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree -Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). In addition we address a few aspects of the evaluation of the Hartree -Fock exchange interactions in reciprocal space, relevant to all methods that employ a plane wave basis set and periodic boundary conditions.

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页数：9

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