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cond-mat.mtrl-sci2007★ 1.3k cited
Localization and delocalization errors in density functional theory and implications for band-gap prediction
Paula Mori-Sánchez, Aron J. Cohen, Weitao Yang
The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct…
cond-mat.mtrl-sci2007★ 654 cited
Fractional charge perspective on the band-gap in density-functional theory
Aron J. Cohen, Paula Mori-Sánchez, Weitao Yang
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found t…