Full potential x-ray absorption calculations using time dependent density functional theory
نویسندگان
چکیده
منابع مشابه
Full potential x-ray absorption calculations using time dependent density functional theory.
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 ...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2012
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/24/21/215502