Fully self-consistent optimized effective potentials from a convex minimization problem
Chemical Physics
2022-02-01 v1
Abstract
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about -representability nor functional differentiability. The formulation provides a natural framework for fully self-consistent calculations where both a Kohn--Sham system with a non-local potential and an additional system with a local potential are jointly optimized. The formulation is also well suited for extensions to other flavors of density-functional theory, e.g. current-density functional theory, where there are additional potentials besides the ordinary electrostatic potential.
Cite
@article{arxiv.2201.13422,
title = {Fully self-consistent optimized effective potentials from a convex minimization problem},
author = {Erik I. Tellgren and Andre Laestadius and Markus Penz},
journal= {arXiv preprint arXiv:2201.13422},
year = {2022}
}