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

收藏

页码：443 / 454

页数：12

相关论文

共 187 条

[81] Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory [J].

Ivanov, S ;

Hirata, S ;

Bartlett, RJ .

PHYSICAL REVIEW LETTERS, 1999, 83 (26) :5455-5458

[82] The effective local potential method:: Implementation for molecules and relation to approximate optimized effective potential techniques [J].

Izmaylov, Artur F. ;

Staroverov, Viktor N. ;

Scuseria, Gustavo E. ;

Davidson, Ernest R. ;

Stoltz, Gabriel ;

Cances, Eric .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (08)

[83] Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects? [J].

Izmaylov, Artur F. ;

Scuseria, Gustavo E. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (03)

[84] Resolution of the identity atomic orbital Laplace transformed second order Moller-Plesset theory for nonconducting periodic systems [J].

Izmaylov, Artur F. ;

Scuseria, Gustavo E. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (23) :3421-3429

[85] Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems [J].

Izmaylov, Artur F. ;

Brothers, Edward N. ;

Scuseria, Gustavo E. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (22)

[86] Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems [J].

Izmaylov, Artur F. ;

Scuseria, Gustavo E. ;

Frisch, Michael J. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (10)

[87] Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems [J].

Izmaylov, Artur F. ;

Scuseria, Gustavo E. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (14)

[88] Self-consistent effective local potentials [J].

Izmaylov, Artur F. ;

Staroverov, Viktor N. ;

Scuseria, Gustavo E. ;

Davidson, Ernest R. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (08)

[89] TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids [J].

Jacquemin, Denis ;

Perpete, Eric A. ;

Scuseria, Gustavo E. ;

Ciofini, Ilaria ;

Adamo, Carlo .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (01) :123-135

[90] Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes [J].

Jacquemin, Denis ;

Perpete, Eric A. ;

Vydrov, Oleg A. ;

Scuseria, Gustavo E. ;

Adamo, Carlo .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (09)

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