118 citations · 284 across the 26 of their papers we have counts for
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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…
Efficient extraction of resonant states in systems with defects
Ivan Duchemin, Luigi Genovese, Eloïse Letournel +2
We introduce a new numerical method to compute resonances induced by localized defects in crystals. This method solves an integral equation in the defect region to compute analytic…
Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom
Karno Schwinn, Felipe Zapata, Antoine Levitt +3
We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants o…