Density-potential inversion from Moreau-Yosida regularization
MPSD Seminar
- Date: Nov 1, 2022
- Time: 11:00 AM - 12:00 PM (Local Time Germany)
- Speaker: Andre Laestadius
- Department of Computer Science, Oslo Metropolitan University, Norway
- Location: CFEL (Bldg. 99)
- Room: Seminar Room IV
- Host: 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.