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

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

2004-03-11

arxiv.org/abs/cond-mat/0403291v1

Physics

Condensed Matter

Materials Science

10 pages, 7 figures, to appear in J. Chem. Phys

Scientific paper

10.1063/1.1729853

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.

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