12k citations · 39.7k across the 125 of their papers we have counts for
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Semilocal exchange hole with an application to range-separation density functional
Jianmin Tao, Ireneusz W. Bulik, Gustavo E. Scuseria
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a…
Assessment of a nonempirical semilocal density functional on solids and surfaces
Yuxiang Mo, Roberto Car, Viktor N. Staroverov +2
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Predicting Band Gaps with Hybrid Density Functionals
Alejandro J. Garza, Gustavo E. Scuseria
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark se…
The role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
Fedwa El-Mellouhi, Edward N. Brothers, Melissa J. Lucero +1
The properties of many intrinsic defects in the wide band gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pr…
Neutral defects in SrTiO3 studied with screened hybrid density functional theory
Fedwa El-Mellouhi, Edward N Brothers, Melissa J Lucero +1
The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field…