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Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra
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2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 9, 094103Article 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. © 2013 AIP Publishing LLC.

Place, publisher, year, edition, pages
2013. Vol. 139, no 9, 094103
Keyword [en]
Algebraic diagrammatic constructions, Coupled clusters, Coupled-cluster singles, Coupled-cluster singles and doubles, Lanczos, Lanczos algorithm, Linear response functions, Photoionization cross section, Carbon dioxide, Cluster analysis, Imaging techniques, Iterative methods, Molecules, Photoionization, Numerical methods, algorithm, photochemistry, quantum theory, article, Algorithms, Photochemical Processes
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198734DOI: 10.1063/1.4819126ISI: 000324378400007ScopusID: 2-s2.0-84884779708OAI: diva2:1059090

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