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cond-mat.mtrl-sci2026
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
Markus Penz, Michael F. Herbst, Trygve Helgaker +1
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…
cond-mat.mtrl-sci2025
Constrained Search in Imaginary Time
Markus Penz, Robert van Leeuwen
We introduce an imaginary-time evolution method to evaluate the pure-state constrained-search functional from density-functional theory formulated on finite lattices. Simultaneousl…
cond-mat.mtrl-sci2024
Geometrical Perspective on Spin-Lattice Density-Functional Theory
Markus Penz, Robert van Leeuwen
A recently developed viewpoint on the fundamentals of density-functional theory for finite interacting spin-lattice systems that centers around the notion of degeneracy regions is…