#convexanalysis — Public Fediverse posts

New preprint https://arxiv.org/abs/2511.06957

A #perspective discussing Moreau-Yosida (MY) techniques in #densityfunctionaltheory.
MY regularisation has enabled to import tools from #convexanalysis into #dft
providing a new mathematical understanding of the most important atomistic simulation approach
and new robust algorithms for Kohn-Sham #dft.

Thanks to my co-authors from the #hylleraas centre and #oslomet for insightful discussions.

#condensedmatter #quantumchemistry #numericalanalysis #dftk

New publication https://doi.org/10.1103/PhysRevB.111.205143

New algorithm for the #inverseproblem of Kohn-Sham #densityfunctionaltheory (#dft), i.e. to find the #potential from the #density.

Outcome of a fun collaboration of @herbst with the group of Andre Laestadius at #oslomet to derive first mathematical error bounds for this problem

#condensedmatter #planewave #numericalanalysis #convexanalysis #dftk