Andre Laestadius (OsloMet)

Title: Exploring the Mathematical Formulation in Density Functional Theory
Abstract: Density Functional Theory (DFT) is an important framework for understanding the behaviour of many-particle systems. Its mathematical formulation still offers challenges, non-differentiability of the universal density functional is arguably one of the major ones.  Moreau-Yosida regularization, drawn from the domain of convex analysis, offer one way to address this challenge. This talk introduces the role of Moreau-Yosida regularization in circumventing the limitations posed by the lack of differentiability in the universal functional. The talk will attempt to underscore the imperative of a robust mathematical framework in DFT, e.g., by discussing the exchange-only virial relation that showcases the need for a precise mathematical formulation.