A thermochemically competitive local hybrid functional without gradient corrections.
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.
Bahmann
Hilke
H
Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany.
Rodenberg
Alexander
A
Arbuznikov
Alexei V
AV
Kaupp
Martin
M