Generalized gradient approximation model exchange holes for range-separated hybrids.
We propose a general model for the spherically averaged exchange hole corresponding to a generalized gradient approximation (GGA) exchange functional. Parameters are reported for several common GGAs. Our model is based upon that of Ernzerhof and Perdew [J. Chem. Phys. 109, 3313 (1998)]. It improves upon the former by precisely reproducing the energy of the parent GGA, and by enabling fully analytic evaluation of range-separated hybrid density functionals. Analytic results and preliminary thermochemical tests indicate that our model also improves upon the simple, local-density-based exchange hole model of Iikura et al. [J. Chem. Phys. 115, 3540 (2001)].
Henderson
Thomas M
TM
Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, USA. th4@rice.edu
Janesko
Benjamin G
BG
Scuseria
Gustavo E
GE
D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D019277:Entropy; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D012984:Software; D013816:Thermodynamics