5 papers
Moreau-Yosida-based Kohn-Sham Inversion for Periodic Systems
Vebjørn H. Bakkestuen, Michael F. Herbst, Vegard Falmår +2
Density-potential inversion for periodic systems within Moreau-Yosida-regularised density-functional theory is investigated, both theoretically and numerically. We develop the fram…
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
Markus Penz, Michael F. Herbst, Trygve Helgaker +1
Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It…
Efficient Krylov methods for linear response in plane-wave electronic structure calculations
Michael F. Herbst, Bonan Sun
We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested li…
Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
Niklas Frederik Schmitz, Bruno Ploumhans, Michael F. Herbst
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-funct…
Kohn-Sham inversion with mathematical guarantees
Michael F. Herbst, Vebjørn H. Bakkestuen, Andre Laestadius
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematic…