Generalized Kohn-Sham iteration on Banach spaces
Chemical Physics
2018-11-02 v4 Mathematical Physics
math.MP
Quantum Physics
Abstract
A detailed account of the Kohn-Sham algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy-Lieb-type functional, its convex and lower semi-continuous extension is regularized to obtain differentiability. This extra layer allows to rigorously introduce, in contrast to the common unregularized approach, a well-defined Kohn-Sham iteration scheme. Convergence in a weak sense is then proven. This generalized formulation is applicable to a wide range of different density-functional theories and possibly even to models outside of quantum mechanics.
Keywords
Cite
@article{arxiv.1804.08793,
title = {Generalized Kohn-Sham iteration on Banach spaces},
author = {Andre Laestadius and Markus Penz and Erik I. Tellgren and Michael Ruggenthaler and Simen Kvaal and Trygve Helgaker},
journal= {arXiv preprint arXiv:1804.08793},
year = {2018}
}