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arXiv · 1903.09579

Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions

Markus Penz·Andre Laestadius·Erik I. Tellgren·Michael Ruggenthaler
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Abstract

The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions witha Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown toconverge to the correct ground-state density.

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Markus Penz, Andre Laestadius, Erik I. Tellgren, Michael Ruggenthaler. 2019-03-22. Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions. https://doi.org/10.1103/physrevlett.123.037401

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