A meta-GGA level screened range-separated hybrid functional by employing short range Hartree-Fock with a long range semilocal functional

被引:24
作者
Jana, Subrata [1 ]
Samal, Prasanjit [1 ]
机构
[1] HBNI, Natl Inst Sci Educ & Res, Sch Phys Sci, Bhubaneswar 752050, Odisha, India
关键词
GENERALIZED GRADIENT APPROXIMATION; MAIN-GROUP THERMOCHEMISTRY; IONIZATION-POTENTIALS; EXCHANGE-ENERGY; DENSITY; COMPUTATION; GAUSSIAN-2; MOLECULES; PERFORMANCE; AFFINITIES;
D O I
10.1039/c8cp00333e
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
The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao-Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.
引用
收藏
页码:8999 / 9005
页数:7
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