A thermochemically competitive local hybrid functional without gradient corrections

被引:119
作者
Bahmann, Hilke [1 ]
Rodenberg, Alexander [1 ]
Arbuznikov, Alexei V. [1 ]
Kaupp, Martin [1 ]
机构
[1] Univ Wurzburg, Inst Anorgan Chem, D-97074 Wurzburg, Germany
关键词
D O I
10.1063/1.2429058
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
Following the suggestion of local hybrid functionals with position-dependent exact-exchange admixture [J. Jaramillo, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003)], a functional that mixes only local and exact exchange plus local correlation has been constructed. With a simple local mixing function for the position dependence, this Lh-SVWN functional provides atomization energies for the G2-1 set that are competitive with currently available state-of-the-art functionals like, e.g., B3LYP. This is achieved without generalized gradient approximations for exchange or correlation. (c) 2007 American Institute of Physics.
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页数:4
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