72 citations · 232 across the 17 of their papers we have counts for
4 papers · 1 filter
Density functional perturbation theory of meta-generalized gradient approximations using algorithmic differentiation
Bruno Ploumhans, Niklas Frederik Schmitz, Michael F. Herbst
Density functional perturbation theory (DFPT) is an established framework for the computation of derivatives in plane-wave density functional theory (DFT). We present an implementa…
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…
A robust and efficient line search for self-consistent field iterations
Michael F. Herbst, Antoine Levitt
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatical…