118 citations · 284 across the 26 of their papers we have counts for
5 papers · 1 filter
Computing photoionization spectra in Gaussian basis sets
Ivan Duchemin, Antoine Levitt
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations cor…
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…
Variational formulation for Wannier functions with entangled band structure
Anil Damle, Antoine Levitt, Lin Lin
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and K…
Parallel eigensolvers in plane-wave Density Functional Theory
Antoine Levitt, Marc Torrent
We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parall…