72 citations · 232 across the 17 of their papers we have counts for
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physics.comp-ph2020★ 14 cited
Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
Michael F. Herbst, Antoine Levitt
We propose a new preconditioner based on the local density of states for computing the self-consistent problem in Kohn-Sham density functional theory. This preconditioner is inexpe…
physics.chem-ph2020★ 43 cited
Quantifying the error of the core-valence separation approximation
Michael F. Herbst, Thomas Fransson
For the calculation of core-excited states probed through X-ray absorption spectroscopy, the core-valence separation (CVS) scheme has become a vital tool. This approach allows to t…
physics.comp-ph2020★ 13 cited
A posteriori error estimation for the non-self-consistent Kohn-Sham equations
Michael F. Herbst, Antoine Levitt, Eric Cancès
We address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thres…