Fractional-charge and fractional-spin errors in range-separated density-functional theory

13 Jul 2016Bastien MussardJulien Toulouse

We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which combines long-range Hartree-Fock (HF) exchange with a short-range semilocal exchange-correlation density functional, and the RSH+MP2 method which adds long-range second-order M{{\o}}ller-Plesset (MP2) correlation... (read more)

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