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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…
cond-mat.other2008★ 292 cited
Fractional spins and static correlation error in density functional theory
Aron J. Cohen, Paula Mori-Sánchez, Weitao Yang
Electronic states with fractional spins arise in systems with large static correlation (strongly correlated systems). Such fractional-spin states are shown to be ensembles of degen…