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Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions
Markus Penz1, Andre Laestadius2, Erik I Tellgren2
1Max Planck Institute for the Structure and Dynamics of Matter, 22761 Hamburg, Germany.
Physical Review Letters
|August 7, 2019
Abstract:
The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density.
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