72 citations · 115 across the 2 of their papers we have counts for
6 papers
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…
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…
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 (…
Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level
Michael F. Herbst, James Emil Avery, Andreas Dreuw
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construc…
Towards quantum-chemical method development for arbitrary basis functions
Michael F. Herbst, Andreas Dreuw, James Emil Avery
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the ligh…