Screened hybrid density functionals for solid-state chemistry and physics

被引：394

作者：

Janesko, Benjamin G. ^{[1
]}

Henderson, Thomas M. ^{[1
]}

Scuseria, Gustavo E. ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 03期

基金：

美国国家科学基金会;

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; EXCHANGE-CORRELATION ENERGY; PERIODIC BOUNDARY-CONDITIONS; SELF-INTERACTION CORRECTION; MOLLER-PLESSET THEORY; HARTREE-FOCK; ELECTRON-GAS; OPTICAL-TRANSITIONS; HALF-METALLICITY; GREENS-FUNCTION;

D O I：

10.1039/b812838c

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：

Density functional theory incorporating hybrid exchange-correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree-Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group's work on designing hybrid functionals for solids. We focus on the Heyd-Scuseria-Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.

引用

页码：443 / 454

页数：12

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[112] EASILY IMPLEMENTABLE NONLOCAL EXCHANGE-CORRELATION ENERGY FUNCTIONAL [J].