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Polarization propagator for X-ray spectra
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. KTH.ORCID iD: 0000-0002-1191-4954
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
2006 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 97, no 14Article in journal (Refereed) Published
Abstract [en]

A polarization propagator for x-ray spectra is outlined and implemented in density functional theory. It rests on a formulation of a resonant-convergent first-order polarization propagator approach which makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted x-ray spectrum relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects.

Place, publisher, year, edition, pages
American Physical Society , 2006. Vol. 97, no 14
Keyword [en]
basis sets, absorption
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-16032DOI: 10.1103/PhysRevLett.97.143001ISI: 000241057100023Scopus ID: 2-s2.0-33749344896OAI: oai:DiVA.org:kth-16032DiVA: diva2:334074
Note

QC 20100525

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2016-12-22Bibliographically approved

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Ågren, Hans

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