Full potential x-ray absorption calculations using the time dependent density functional theory

Oana Bunau (1) , Yves Joly (2)

1 IMPMC - Institut de minéralogie et de physique des milieux condensés
2 NEEL - SIN - Surfaces, Interfaces et Nanostructures

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.

Mots clés: XANES; X-ray absorption near edge structure; TDDFT; Time dependent DFT; Full Potential

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Oana Bunau, Yves Joly. Full potential x-ray absorption calculations using the time dependent density functional theory. Journal of Physics: Condensed Matter, 2012, 24, pp.215502. ⟨10.1088/0953-8984/24/21/215502⟩. ⟨hal-00691360⟩