Published August 2016
| public
Journal Article
A Variational Framework for Spectral Approximations of Kohn–Sham Density Functional Theory
Abstract
We reformulate the Kohn–Sham density functional theory (KSDFT) as a nested variational problem in the one-particle density operator, the electrostatic potential and a field dual to the electron density. The corresponding functional is linear in the density operator and thus amenable to spectral representation. Based on this reformulation, we introduce a new approximation scheme, termed spectral binning, which does not require smoothing of the occupancy function and thus applies at arbitrarily low temperatures. We prove convergence of the approximate solutions with respect to spectral binning and with respect to an additional spatial discretization of the domain.
Additional Information
© 2016 Springer Berlin Heidelberg.Additional details
- Eprint ID
- 67244
- Resolver ID
- CaltechAUTHORS:20160523-075651915
- Created
-
2016-05-23Created from EPrint's datestamp field
- Updated
-
2021-11-11Created from EPrint's last_modified field
- Caltech groups
- GALCIT