Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations
- Author(s)
- Martijn Marsman, Gerald Jordan, Leif Eric Hintzsche, Yoon-Suk Kim, Georg Kresse
- Abstract
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(s)
- Computational Materials Physics
- Journal
- Physical Review B
- Volume
- 85
- No. of pages
- 8
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.85.115122
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/5f724f5c-dcf4-4b97-a231-eb0b2cecb3d4