72 citations · 232 across the 17 of their papers we have counts for
3 papers · 1 filter
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…
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…
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…