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20072009
most citedLocalization and delocalization errors in density functional theory and implications for band-gap prediction

1.3k citations · 2.5k across the 5 of their papers we have counts for

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cond-mat.str-el2008★ 252 cited

The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems

Paula Mori-Sanchez, Aron J. Cohen, Weitao Yang

Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization erro…