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Generalized Kohn–Sham iteration on Banach spaces

By A. Laestadius, M. Penz, E. Tellgren, M. Ruggenthaler, S. Kvaal and T. Helgaker

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

Publisher: 'AIP Publishing'
Year: 2018
DOI identifier: 10.1063/1.5037790
OAI identifier: oai:pure.mpg.de:item_3001163
Provided by: MPG.PuRe
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