title: Full potential x-ray absorption calculations using time dependent density functional theory.
abstract: We report the implementation of a fully relativistic time dependent density functional theory (TDDFT) method for carrying out x-ray absorption spectroscopy calculations for extended systems. This is the first time that a TDDFT simulation of x-ray absorption in extended systems has featured a full potential ground state calculation. We prove that this unusual feature of the TDDFT implementation unequivocally yields improvement over the previous muffin-tin calculation methods.
authors.affiliation: Institut Néel CNRS-UJF, Grenoble, France. bunau@impmc.upmc.fr
authors.forename: O
authors.initials: O
authors.lastname: Bunău
authors.forename: Y
authors.initials: Y
authors.lastname: Joly
mesh_terms: D000042:Absorption; D003198:Computer Simulation; D008962:Models, Theoretical; D012542:Scattering, Radiation; D013052:Spectrometry, X-Ray Emission / Q000379:methods*; D014965:X-Rays