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• W2799126921 abstract "A detailed account of the Kohn–Sham (KS) 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 us to rigorously introduce, in contrast to the common unregularized approach, a well-defined KS 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." @default.
• W2799126921 created "2018-05-07" @default.
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• W2799126921 date "2018-10-23" @default.
• W2799126921 modified "2023-10-15" @default.
• W2799126921 title "Generalized Kohn–Sham iteration on Banach spaces" @default.
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• W2799126921 doi "https://doi.org/10.1063/1.5037790" @default.
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