Title: Density-potential inversion from Moreau-Yosida regularization Show Chinese title

Title: 从 Moreau-Yosida 正则化的密度-势能反演

Abstract: For a quantum-mechanical many-electron system, given a density, the Zhao-Morrison-Parr method allows to compute the effective potential that yields precisely that density. We demonstrate how this and similar inversion processes can be understood in terms of the Moreau-Yosida regularization of density functionals. This sheds new insight on the role of Moreau-Yosida regularization in density-functional theory and allows to systematically improve density-potential inversion. Our results apply to the Kohn--Sham setting with fractional occupation that determines an effective one-body potential that in turn reproduces an interacting density. Show Chinese abstract

Abstract: 对于一个量子力学多电子系统，给定一个密度，Zhao-Morrison-Parr方法允许计算出精确产生该密度的有效势。我们展示了如何通过密度泛函的Moreau-Yosida正则化来理解这一过程及类似的逆过程。这为Moreau-Yosida正则化在密度泛函理论中的作用提供了新的见解，并允许系统地改进密度-势逆过程。我们的结果适用于具有分数占据的Kohn--Sham设置，该设置确定了一个有效单体势，该势又能再现相互作用的密度。