118 citations · 284 across the 26 of their papers we have counts for
27 papers
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…
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
Tommaso Nottoli, Ivan Giannì, Antoine Levitt +1
We present two open-source implementations of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) algorithm to find a few eigenvalues and eigenvectors of large, po…
Some mathematical insights on Density Matrix Embedding Theory
Eric Cancès, Fabian M. Faulstich, Alfred Kirsch +2
This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground-state den…
Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom
Julien Toulouse, Karno Schwinn, Felipe Zapata +3
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we u…
Numerical stability and efficiency of response property calculations in density functional theory
Eric Cancès, Michael F. Herbst, Gaspard Kemlin +2
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually…
A priori error analysis of linear and nonlinear periodic Schr{ö}dinger equations with analytic potentials
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This paper is concerned with the numerical analysis of linear and nonlinear Schr{ö}dinger equations with analytic potentials. While the regularity of the potential (and the source…