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
 Density-potential inversion from Moreau-Yosida regularization
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.
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