Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations

Autor(en)

Martijn Marsman, Gerald Jordan, Leif Eric Hintzsche, Yoon-Suk Kim, Georg Kresse

Abstrakt

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 been fitted to the self-consistent charge density in amorphous model systems. The electronic structure and forces obtained from non-self-consistent calculations using these a priori constructed charge densities are in good agreement with fully self-consistent calculations, and the Gaussian charge-transfer charges exhibit a satisfactory transferability between compounds of similar stochiometry but different geometry.

Organisation(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

85

Anzahl der Seiten

8

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.85.115122

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5f724f5c-dcf4-4b97-a231-eb0b2cecb3d4