Can short-range hybrids describe long-range-dependent properties?

被引：453

作者：

Henderson, Thomas M. ^{[1
]}

Izmaylov, Artur F. ^{[2
]}

Scalmani, Giovanni ^{[3
]}

Scuseria, Gustavo E. ^{[1
]}

机构：

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

[2] Yale Univ, Dept Chem, New Haven, CT 06520 USA

[3] Gaussian Inc, Wallingford, CT 06492 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 04期

基金：

美国国家科学基金会;

关键词：

density functional theory; electronic structure; HF calculations; GENERALIZED-GRADIENT-APPROXIMATION; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; DENSITY-FUNCTIONAL THEORY; POLARIZED BASIS-SETS; AB-INITIO; ATOMS; THERMOCHEMISTRY; INTENSITIES; PREDICTION;

D O I：

10.1063/1.3185673

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：

Long-range-corrected hybrids, which incorporate all of the long-range exact exchange interaction, improve performance for a host of molecular properties. The long-range portion of exact exchange is both computationally and formally problematic in solids, and screened hybrids therefore eliminate it. While screened hybrids give similar results to their parent global hybrids for many molecular properties, one may worry that they perform poorly for those properties that are improved by the long-range-correction procedure. In this paper, we show that at least for the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid, this is not the case; for many properties improved by long-range-correction, screened hybrids and global hybrids deliver essentially the same results. We suggest that this is because screened hybrids and global hybrids have fundamentally the same many-electron self-interaction error. We also introduce some small revisions to our computational implementation of the HSE screened hybrid, and we recommend these revisions for future applications of HSE.

引用

页数：9

共 57 条

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