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3 papers
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…
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…
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…