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Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene

Abstract

We present density functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.Comment: 10 pages, 7 figures, to appear in J. Chem. Phy

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    Last time updated on 05/06/2019