Local hybrids as a perturbation to global hybrid functionals.
We present new local hybrids of generalized gradient approximation exchange, designed to be small perturbations to the corresponding global hybrid. In general, local hybrids include a position-dependent admixture of nonlocal Hartree-Fock exchange. These new local hybrids incorporate a constant fraction of nonlocal exchange, plus additional nonlocal exchange contributions near nuclei. These functionals predict molecular thermochemistry and reaction barriers on average more accurately than their "parent" global hybrid.
Haunschild
Robin
R
Department of Chemistry, Rice University, Houston, Texas 77005, USA. rh8@rice.edu
Janesko
Benjamin G
BG
Scuseria
Gustavo E
GE