2026-06-29T12:01:50Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1758 2023-06-02T09:27:53Z openaire_data community-mcarchive

Yang, Jing Falletta, Stefano Pasquarello, Alfredo Yang, Jing Falletta, Stefano Pasquarello, Alfredo 2023-06-02 In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We observe that all the range-separated hybrid functionals that correctly describe the long-range dielectric screening significantly improve from standard hybrid functionals such as PBE0 and HSE06. Among this group, the choice of the short-range Fock exchange fraction and the screening length can further reduce the predicted error. We then propose a universal expression for the selection of the inverse screening parameter as a function of the short-range and long-range Fock exchange fractions, which results in a mean absolute error as small as 0.15 eV for band gap prediction. application/zip text/markdown https://doi.org/10.24435/materialscloud:vd-v4 oai:materialscloud.org:1758 mcid:2023.87 eng Materials Cloud https://doi.org/10.1038/s41524-023-01064-x https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:d9-9r info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode density-functional theory hybrid functional Quantum ESPRESSO Range-separated hybrid functionals for accurate prediction of band gaps of extended systems info:eu-repo/semantics/other