ERC Starting Grant · 2021
Regularized Density-Functional Analysis
The Kohn-Sham approach of density-functional theory (DFT) is the most widely used method in quantum chemistry and its usefulness as a practical tool can hardly be overestimated. The central object is the universal density functional. However, this density functional is nondifferentiable, leaving many practical aspects of the theory unfounded. Nevertheless, extensive work has been done establishing exact conditions for the density functional, constituting one of the cornerstones of functional development. The aim of the proposal is to apply a generalization of the Moreau-Yosida regularization to DFT. This achieves not only differentiability, but also mitigates the problem of…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.