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cond-mat.other2013★ 33 cited
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…
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…