On the self-consistency of DFT-1/2

Cui, HL; Yang, SX; Xue, KH; Huang, JH; Miao, XS

Cui, HL (通讯作者),Huazhong Univ Sci & Technol, Sch Integrated Circuits, Wuhan, Peoples R China.

JOURNAL OF CHEMICAL PHYSICS, 2023; 158 (9):

Abstract

Density functional theory (DFT)-1/2 is an efficient bandgap rectification method for DFT under local density approximation (LDA) or gener-alized gradi......

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