Density-potential inversion from Moreau-Yosida regularization
MPSD Seminar
- Datum: 01.11.2022
- Uhrzeit: 11:00 - 12:00
- Vortragende(r): Andre Laestadius
- Department of Computer Science, Oslo Metropolitan University, Norway
- Ort: CFEL (Bldg. 99)
- Raum: Seminar Room IV
- Gastgeber: Michael Ruggenthaler
For a quantum-mechanical system and a given density, the Zhao-Morrison-Parr method allows to infer the effective potential that yields precisely this density. I will discuss how this can be understood as a limit procedure from Moreau-Yosida-regularized density functionals to the unregularized case. This sheds new insight on the relevance of regularization in density-functional theory and allows to systematically improve density-potential inversion.