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Université Lyon 1, CNRS, Institut Lumière Matière, UMR5306, F-69100, Villeurbanne, France
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Charge migration dynamics can be accurately simulated using TDDFT, but beware of artificial ultrafast artifacts from lower orbital ionization.
Accurately modeling surface plasmons in unconventional materials like aluminum requires a new approach that explicitly accounts for ionization, and this paper delivers a robust TDDFT method to do just that.