Predicting Band Gaps with Hybrid Density Functionals
Author:
Affiliation:
1. Department of Chemistry and ‡Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, United States
Funder
Welch Foundation
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.6b01807
Reference24 articles.
1. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
2. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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4. Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
5. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals
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