Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 9Article in journal (Refereed) Published
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
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-100318DOI: 10.1063/1.4819126ISI: 000324378400007OAI: oai:DiVA.org:liu-100318DiVA: diva2:661477
Funding Agencies|Italian PRIN2009 funding scheme||FP7-PEOPLE-2009-IEF funding scheme|254326|2013-11-042013-11-042013-12-28