title: Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra.
abstract: 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.
authors.affiliation: Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy.
authors.forename: Janusz
authors.initials: J
authors.lastname: Cukras
authors.forename: Sonia
authors.initials: S
authors.lastname: Coriani
authors.forename: Piero
authors.initials: P
authors.lastname: Decleva
authors.forename: Ove
authors.initials: O
authors.lastname: Christiansen
authors.forename: Patrick
authors.initials: P
authors.lastname: Norman
mesh_terms: D000465:Algorithms; D055668:Photochemical Processes; D011789:Quantum Theory