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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…
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…
Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra
Felipe Zapata, Eleonora Luppi, Julien Toulouse
We investigate the performance of the range-separated hybrid (RSH) scheme, which combines long-range Hartree-Fock (HF) and a short-range density-functional approximation (DFA), for…
On the optimal basis set for electron dynamics in strong laser fields: The case of molecular ion H
Marie Labeye, Felipe Zapata, Emanuele Coccia +5
A clear understanding of the mechanisms that control the electron dynamics in strong laser field is still a challenge that requires to be interpreted by advanced theory. Developmen…
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
Szymon Smiga, Odile Franck, Bastien Mussard +4
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding t…
Basis convergence of range-separated density-functional theory
Odile Franck, Bastien Mussard, Eleonora Luppi +1
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in s…