pith. sign in

arxiv: cond-mat/0403291 · v1 · submitted 2004-03-11 · ❄️ cond-mat.mtrl-sci

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

classification ❄️ cond-mat.mtrl-sci
keywords anthraceneapplicationsbenzeneelectricmoleculesboundaryconcerningconditions
0
0 comments X
read the original 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.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.