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Journal Article

Generalized Kohn–Sham iteration on Banach spaces

MPS-Authors
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Penz,  M.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Ruggenthaler,  M.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

Fulltext (public)

1804.08793.pdf
(Preprint), 210KB

1.5037790.pdf
(Publisher version), 372KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Laestadius, A., Penz, M., Tellgren, E. I., Ruggenthaler, M., Kvaal, S., & Helgaker, T. (2018). Generalized Kohn–Sham iteration on Banach spaces. The Journal of Chemical Physics, 149(16): 164103. doi:10.1063/1.5037790.


Cite as: http://hdl.handle.net/21.11116/0000-0002-46F5-B
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.