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Density-potential inversion from Moreau-Yosida regularization

Markus PenzMih\'aly A. CsirikAndre Laestadius
Dec 2022
摘要
For a quantum-mechanical many-electron system, given a density, theZhao-Morrison-Parr method allows to compute the effective potential that yieldsprecisely that density. We demonstrate how this and similar inversion processescan be understood in terms of the Moreau-Yosida regularization of densityfunctionals. This sheds new insight on the role of Moreau-Yosida regularizationin density-functional theory and allows to systematically improvedensity-potential inversion. Our results apply to the Kohn--Sham setting withfractional occupation that determines an effective one-body potential that inturn reproduces an interacting density.
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