Perspective on Moreau–Yosida regularization in density-functional theory
Abstract
Abstract Within density-functional theory (DFT), Moreau–Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn–Sham approach. It is further employed in density–potential inversion schemes and, through the choice of topology for the density and potential space, can be directly linked to classical field theories. This perspective collects various appearances of the regularization technique within DFT alongside possibilities for their future development.
Fields of Study & Subjects
High-pressure geophysics and materials
Electronic and Structural Properties of Oxides
Inorganic Chemistry and Materials
Publication details
- Journal / source
- Electronic Structure
- Volume
- 8
- Issue
- 2
- Pages
- 022001–022001
- Publication date
- 23 March 2026
- Language
- EN