Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange

被引：17
作者：
Delesma, Francisco A. [1 ]
Geudtner, Gerald [2 ]
Mejia-Rodriguez, Daniel
Calaminici, Patrizia [1 ,2 ]
Koster, Andreas M. [1 ,2 ]
机构：
[1] CINVESTAV, Programa Doctorado Nanociencias & Nanotecnol, Av Inst Politecn Nacl,2508,AP 14-740, Mexico City 07000, DF, Mexico
[2] CINVESTAV, Dept Quim, Av Inst Politecn Nacl,2508,AP 14-740, Mexico City 07000, DF, Mexico
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2018年 / 14卷 / 11期
关键词：
GENERALIZED-GRADIENT-APPROXIMATION; TRANSFER EXCITED-STATES; HARTREE-FOCK; CHARGE-TRANSFER; BASIS-SETS; DENSITY; COMPUTATION; IMPLEMENTATION; RESOLUTION; MOLECULES;
D O I：
10.1021/acs.jctc.8b00436
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 work presents a variationally fitted long-range exact exchange algorithm that can be used for the computation of range-separated hybrid density functionals in the linear combination of Gaussian type orbital (LCGTO) approximation. The obtained LCGTO energy and gradient expressions are free of four-center integrals and employ modified three-center integral recurrence relations to obtain optimal computational performance. The accuracy and performance of selected range-separated hybrid functionals with variational fitted long-range exact exchange are analyzed and discussed. A parallel implementation is presented and benchmarked.
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页码：5608 / 5616
页数：9
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