Band gaps of crystalline solids from Wannier-localization-based optimal tuning of a screened range-separated hybrid functional.

Wing, Dahvyd; Ohad, Guy; Haber, Jonah B; Filip, Marina R; Gant, Stephen E; Neaton, Jeffrey B; Kronik, Leeor.

Wing D; Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel.
Ohad G; Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel.
Haber JB; Department of Physics, University of California, Berkeley, CA 94720.
Filip MR; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
Gant SE; Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.
Neaton JB; Department of Physics, University of California, Berkeley, CA 94720.
Kronik L; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

Proc Natl Acad Sci U S A ; 118(34)2021 08 24.

Article en En | MEDLINE | ID: mdl-34417292