论文信息 - Coulomb-attenuated exchange energy density functionals

Coulomb-attenuated exchange energy density functionals

Exact and local spin density approximation (LSDA) exchange energy density functionals in the Coulomb-attenuated Schrodinger equation (CASE) approximation are constructed. When expressed as asymptotic series in the attenuation parameter ω, their leading terms are identical. If a Gaussian basis set is used, the terms in the exact series (but not the LSDA series) can be evaluated analytically, i.e. without resorting to quadrature on a grid.

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