Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene
Materials Science
2009-11-10 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/0403291,
title = {Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene},
author = {Jaroslav Tobik and Andrea Dal Corso},
journal= {arXiv preprint arXiv:cond-mat/0403291},
year = {2009}
}
Comments
10 pages, 7 figures, to appear in J. Chem. Phys