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arXiv · 2511.06957

Perspective on Moreau-Yosida Regularization in Density-Functional Theory

Markus Penz·Michael F. Herbst·Trygve Helgaker·Andre Laestadius
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Abstract

Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It is further employed in density-potential inversion schemes and, through the choice of topology for the density and potential space, can be directly linked to classical field theories. This perspective collects various appearances of the regularization technique within density-functional theory alongside possibilities for their future development.

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Markus Penz, Michael F. Herbst, Trygve Helgaker, Andre Laestadius. 2025-11-10. Perspective on Moreau-Yosida Regularization in Density-Functional Theory. https://doi.org/10.1088/2516-1075%2Fae55eb

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