72 citations · 232 across the 17 of their papers we have counts for
3 papers · 1 filter
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…
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…
Numerical stability and efficiency of response property calculations in density functional theory
Eric Cancès, Michael F. Herbst, Gaspard Kemlin +2
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually…