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Extension of many-electron theory and approximate density functionals to fractional charges and fractional spins
Weitao Yang, Paula Mori-Sanchez, Aron J. Cohen
The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used func…
Failure of the random phase approximation correlation energy
Paula Mori-Sánchez, Aron J. Cohen, Weitao Yang
The random phase approximation (RPA) to the correlation energy is extended to fractional occupations and its performance examined for exact conditions on fractional charges and fra…
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…