期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 24, 期 21, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/24/21/215502
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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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