Hybrid functionals with local range separation

被引：130

作者：

Krukau, Aliaksandr V. ^{[1
]}

Scuseria, Gustavo E. ^{[1
]}

Perdew, John P. ^{[2
,3
]}

Savin, Andreas ^{[4
]}

机构：

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

[2] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA

[3] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA

[4] Univ Paris 06, CNRS, Chim Theor Lab, F-75252 Paris, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 12期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2978377

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：

Range-separated (screened) hybrid functionals provide a powerful strategy for incorporating nonlocal exact (Hartree-Fock-type) exchange into density functional theory. Existing implementations of range separation use a fixed system-independent screening parameter. Here, we propose a novel method that uses a position-dependent screening function. These locally range-separated hybrids add substantial flexibility for describing diverse electronic structures and satisfy a high-density scaling constraint better than the fixed screening approximation does. (C) 2008 American Institute of Physics.

引用

页数：7

共 62 条

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