Publikationsdatum:
2012-03-28
Beschreibung:
Author(s): M. Marsman, G. Jordan, L.-E. Hintzsche, Y.-S. Kim, and G. Kresse We present a scheme to construct charge densities for non-self-consistent density functional theory calculations. Effects of charge transfer are added onto the density of overlapping atomic charge densities by means of charge-neutral spherical atom-centered Gaussian charge distributions that have be... [Phys. Rev. B 85, 115122] Published Tue Mar 27, 2012
Schlagwort(e):
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Digitale ISSN:
1095-3795
Thema:
Physik