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A thermochemically competitive local hybrid functional without gradient corrections.

作者信息

Bahmann Hilke, Rodenberg Alexander, Arbuznikov Alexei V, Kaupp Martin

机构信息

Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany.

出版信息

J Chem Phys. 2007 Jan 7;126(1):011103. doi: 10.1063/1.2429058.

Abstract

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.

摘要

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