Hybrid Functionals with Variationally Fitted Exact Exchange

被引：10

作者：

Mejia-Rodriguez, Daniel ^{[1
]}

Huang, Xiaomin ^{[2
]}

del Campo, Jorge M. ^{[2
]}

Koester, Andreas M. ^{[1
]}

机构：

[1] CINVESTAV, Dept Quim, Ave Inst Politecn Nacl 2508, Mexico City 14000, DF, Mexico

[2] Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City 04510, DF, Mexico

来源：

CONCEPTS OF MATHEMATICAL PHYSICS IN CHEMISTRY: A TRIBUTE TO FRANK E. HARRIS - PT A | 2015年 / 71卷

关键词：

HARTREE-FOCK; ELECTRONIC-STRUCTURE; BASIS-SETS; CORRELATION ENERGIES; DENSITY; EFFICIENT; COMPUTATION; ALGORITHM; THERMOCHEMISTRY; GEOMETRIES;

D O I：

10.1016/bs.aiq.2015.03.009

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：

This chapter describes the use of the variationally fitted exact exchange for the computation of hybrid density-functional approximations. Accuracy and performance of the resulting methodology, which combines auxiliary density functional theory with the local-density fitted exact exchange algorithm, are presented.

引用

页码：41 / 67

页数：27

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