72 citations · 115 across the 2 of their papers we have counts for
3 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…
adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson +2
ADC-connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic-diagrammatic construction scheme for the polarisation propagator (…