118 citations · 284 across the 26 of their papers we have counts for
5 papers · 1 filter
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…
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…
Convergence analysis of direct minimization and self-consistent iterations
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed…
Hypocoercivity with Schur complements
E. Bernard, M. Fathi, A. Levitt +1
We propose an approach to obtaining explicit estimates on the resolvent of hypocoercive operators by using Schur complements, rather than from an exponential decay of the evolution…
Coherent electronic transport in periodic crystals
Eric Cancès, Clotilde Fermanian Kammerer, Antoine Levitt +1
We consider independent electrons in a periodic crystal in their ground state, and turn on a uniform electric field at some prescribed time. We rigorously define the current per un…