Generalized Kohn-Sham iteration on Banach spaces
arXiv:1804.08793 · doi:10.1063/1.5037790
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.
References in corpus (3)
Cited by in corpus (15)
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- Adaptation of Moreau-Yosida regularization to the modulus of convexity
- Regularised density-potential inversion for periodic systems: application to exact exchange in one dimension
- Perspective on Moreau-Yosida Regularization in Density-Functional Theory