4.7 Article

A thermochemically competitive local hybrid functional without gradient corrections

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JOURNAL OF CHEMICAL PHYSICS
卷 126, 期 1, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.2429058

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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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