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Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra (Articolo in rivista)

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Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra (Articolo in rivista) (literal)

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Guangde Tu, Zilvinas Rinkevicius, Olav Vahtras, Hans Agren, Ulf Ekstrom, Patrick Norman and Vincenzo Carravetta (2007)
Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra
in Physical review. A
(literal)

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Guangde Tu, Zilvinas Rinkevicius, Olav Vahtras, Hans Agren, Ulf Ekstrom, Patrick Norman and Vincenzo Carravetta (literal)

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1) Laboratory of Theoretical Chemistry, Royal Institute of Technology, SE-106 91 Stockholm, Sweden 2) Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden 3) Institute of Chemical-Physical Processes, C.N.R., via G. Moruzzi 1, I-56124 Pisa, Italy (literal)

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Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra (literal)

Abstract

We outline an approach within time-dependent density functional theory that predicts X-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the X-ray absorption cross section at a particular frequency without explicitly addressing the excited state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale X-ray spectra are thereby obtained based solely on the optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K-edges. (literal)

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