Year: 2016
Type: article
Abstract: 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 set using a consistent methodology. We observe no significant statistical difference in their overall performance, although the screened hybrid HSE is more accurate for typical semiconductors. HSE can improve its accuracy for large band gap materials-without affecting that of semiconductors-by including a larger portion of Hartree-Fock exchange in its short-range. Given that screened hybrids are computationally much less expensive than their global counterparts, we conclude that they are a better option for the black box prediction of band gaps.
Authors: Alejandro J. Garza, Gustavo E. Scuseria
Institution: Rice University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G2909363937, G969125464
OpenAlex ID: W2526397171