Full potential x-ray absorption calculations using time dependent density functional theory |
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Authors: | Bun?u O Joly Y |
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Institution: | Institut Néel CNRS-UJF, Grenoble, France. bunau@impmc.upmc.fr |
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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. |
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