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Title: Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

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 H{sub 2}, H{sub 2}O, NH{sub 3}, HF, CO, and CO{sub 2}.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste (Italy)
  2. Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark)
  3. Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden)
Publication Date:
OSTI Identifier:
22220427
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 9; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS; AMMONIA; ARGON; CARBON DIOXIDE; CARBON MONOXIDE; CROSS SECTIONS; HELIUM; HYDROGEN; ITERATIVE METHODS; PHOTOIONIZATION; PHOTON-ATOM COLLISIONS; PHOTON-MOLECULE COLLISIONS; RESPONSE FUNCTIONS; SPECTRA