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Universität Augsburg
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Universität Augsburg
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Dr. Markus Penz
LMU
spricht am
Donnerstag, 15. Januar 2026
um
15:45 Uhr
im
TUM, Boltzmann-3, Garching, Raum 03.08.011, Etage 3
über das Thema:
| Abstract: |
| Density-functional theory (DFT) is a reformulation of the quantum-mechanical ground-state problem in terms of the charge density as a reduced variable and constitutes the most widely used computational tool in quantum chemistry. Mathematically, it is expressed as a convex optimization problem on L^p spaces. Yet, the corresponding functional suffers from non-differentiability issues related to severe representability problems within the theory. Instead of L^p spaces, a Hilbert-space setting based on homogeneous Sobolev spaces is suggested that directly integrates Maxwell's equations into the geometry of the spaces. This not only allows for a very elegant formulation of DFT, but also leads to automatic Moreau-Yosida regularization of the theory, completely avoiding representability problems. |
| Hierzu ergeht herzliche Einladung. |
| Prof. Dr. Gero Friesecke |