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Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
2017 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 13, no 11, p. 5552-5559Article in journal (Refereed) Published
Abstract [en]

A scheme has been derived and implemented to gain computational access to the full electronic part of the Kramers-Heisenberg-Dirac (KHD) expression for resonant and nonresonant inelastic scattering amplitudes. Our implementation of this scheme is based on the complex polarization propagator in the algebraic diagrammatic construction (ADC) framework and within its intermediate state representation (ISR). The hierarchy of the second- and third-order ADC/ISR computational schemes known as ADC(2), ADC(2)-x, and ADC(3/2) is considered, and the calculated resonant inelastic X-ray scattering (RIXS) amplitudes and transition strengths for water are in excellent agreement with recent experimental data.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 13, no 11, p. 5552-5559
Keywords [en]
Polarization Propagator, Construction Scheme, Response Functions, Excited-States, Basis-Sets, Excitation, Water, Molecules, Approximation, Spectroscopy
National Category
Other Chemistry Topics
Identifiers
URN: urn:nbn:se:kth:diva-219511DOI: 10.1021/acs.jctc.7b00636ISI: 000415911800033PubMedID: 28937757Scopus ID: 2-s2.0-85034214402OAI: oai:DiVA.org:kth-219511DiVA, id: diva2:1164230
Funder
Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 621-2014-4646
Note

QC 20171211

Available from: 2017-12-11 Created: 2017-12-11 Last updated: 2017-12-11Bibliographically approved

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Rehn, Dirk RobertNorman, Patrick

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