Predicting Band Gaps with Hybrid Density Functionals

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…

• UD
  U.S. Department of Energy
• WF
  Welch Foundation
• OO
  Office of Science
• BE
  Basic Energy Sciences

  Award: DE-SC0012575