Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
نویسندگان
چکیده
منابع مشابه
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.
The conventional analysis of Perdew and Levy, and Sham and Schlüter shows that the functional derivative discontinuity of the exchange-correlation density functional plays a critical role in the correct prediction of bandgaps, or the chemical hardness. In a recent work by the present authors, explicit expressions for bandgap prediction with all common types of exchange-correlation functionals h...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3702391