title: Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh).
abstract: Recently, we developed a Gaussian attenuation (Gau) scheme for solid-state bandgap calculation that uses a two-electron Gaussian function operator to include short-range Hartree-Fock exchange and combined it with the long-range Perdew-Burke-Ernzerhof (PBE) exchange correlation functional (Gau-PBE). Here, we apply the Ernzerhof-Perdew exchange hole (EP) model of PBE (PBEh) as a long-range density functional theory (DFT) exchange part to the Gau scheme (Gau-PBEh). We found that applying the EP model to the Gau scheme improves atomization energies and solid-state lattice constants and that the exact exchange included using the Gau scheme plays a critical role in simultaneously reproducing solid-state bandgaps and barrier heights. In addition, Gau-PBEh takes nearly the same computation time for bandgap calculations as Gau-PBE, implying less than 60% of the time taken in Heyd-Scuseria-Ernzerhof hybrid DFT functional calculations.
authors.affiliation: Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan.
authors.forename: Jong-Won
authors.initials: JW
authors.lastname: Song
authors.forename: Koichi
authors.initials: K
authors.lastname: Yamashita
authors.forename: Kimihiko
authors.initials: K
authors.lastname: Hirao