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Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra
University of Trieste, Italy.
University of Trieste, Italy.
University of Trieste, Italy.
Aarhus University, Denmark.
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2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 9Article in journal (Refereed) Published
Abstract [en]

A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H2, H2O, NH3, HF, CO, and CO2.

Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2013. Vol. 139, no 9
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-100318DOI: 10.1063/1.4819126ISI: 000324378400007OAI: diva2:661477

Funding Agencies|Italian PRIN2009 funding scheme||FP7-PEOPLE-2009-IEF funding scheme|254326|

Available from: 2013-11-04 Created: 2013-11-04 Last updated: 2013-12-28

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