Polarization propagator for X-ray spectra
2006 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 97, no 14Article in journal (Refereed) Published
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
2006. Vol. 97, no 14
basis sets, absorption
IdentifiersURN: urn:nbn:se:kth:diva-16032DOI: 10.1103/PhysRevLett.97.143001ISI: 000241057100023ScopusID: 2-s2.0-33749344896OAI: oai:DiVA.org:kth-16032DiVA: diva2:334074
QC 201005252010-08-052010-08-05Bibliographically approved