# Generalized Kohn-Sham iteration on Banach spaces.

@article{Laestadius2018GeneralizedKI, 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={The Journal of chemical physics}, year={2018}, volume={149 16}, pages={ 164103 } }

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…

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