Generalized Kohn-Sham iteration on Banach spaces

DOI10.1063/1.5037790arXiv1804.08793WikidataQ58600949 ScholiaQ58600949MaRDI QIDQ6300713FDOQ6300713

Authors: Andre Laestadius, Markus Penz, Erik Tellgren, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker 

Publication date: 23 April 2018

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.

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