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

Penz, M.; Laestadius, A.; Tellgren, E. I.; Ruggenthaler, M.

doi:10.1103/PhysRevLett.123.037401

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

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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;

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https://dx.doi.org/10.1103/PhysRevLett.123.037401
(Publisher version)

https://arxiv.org/abs/1903.09579
(Preprint)

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PhysRevLett.123.037401.pdf
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Citation

Penz, M., Laestadius, A., Tellgren, E. I., & Ruggenthaler, M. (2019). Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions. Physical Review Letters, 123(3): 037401. doi:10.1103/PhysRevLett.123.037401.

Cite as: https://hdl.handle.net/21.11116/0000-0004-69B9-6

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.