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A Polarization Propagator for Nonlinear X-ray Spectroscopies
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
KTH Royal Institute Technology, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering. KTH Royal Institute Technology, Sweden.
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) Published
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Abstract [en]

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
AMER CHEMICAL SOC , 2016. Vol. 7, no 11, 1991-1995 p.
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:liu:diva-130066DOI: 10.1021/acs.jpclett.6b00750ISI: 000377239200009PubMedID: 27159130OAI: oai:DiVA.org:liu-130066DiVA: diva2:947006
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish Research Council [621-2014-4646]

Available from: 2016-07-06 Created: 2016-07-06 Last updated: 2016-07-06

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