A Polarization Propagator for Nonlinear X-ray Spectroscopies
2016 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 7, no 11, 1991-1995 p.Article in journal (Refereed) PublishedText
A complex polarization propagator approach has been developed to third order and implemented in density functional theory (DFT), allowing for the direct calculation of nonlinear molecular properties in the X-ray wavelength regime without explicitly addressing the excited-state manifold. We demonstrate the utility of this propagator method for the modeling of coherent near-edge X-ray two-photon absorption using, as an example, DFT as the underlying electronic structure model. Results are compared with the corresponding near edge X-ray absorption fine structure spectra, illuminating the differences in the role of symmetry, localization, and correlation between the two spectroscopies. The ramifications of this new technique for nonlinear X-ray research are briefly discussed.
Place, publisher, year, edition, pages
American Chemical Society , 2016. Vol. 7, no 11, 1991-1995 p.
IdentifiersURN: urn:nbn:se:kth:diva-189373DOI: 10.1021/acs.jpclett.6b00750ISI: 000377239200009PubMedID: 27159130ScopusID: 2-s2.0-84973568630OAI: oai:DiVA.org:kth-189373DiVA: diva2:947166
QC 201607072016-07-072016-07-042016-07-07Bibliographically approved