most citedPredicting Band Gaps with Hybrid Density Functionals

550 citations · 550 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2016★ 550 cited

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…