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

Journal Article · Sat Sep 07 00:00:00 EDT 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4819126· OSTI ID:22220427

Cukras, Janusz; Coriani, Sonia; Decleva, Piero ^[1]; Christiansen, Ove ^[2]; Norman, Patrick ^[3]

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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)

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}.

• OSTI ID: 22220427
• Journal Information: Journal of Chemical Physics, Vol. 139, Issue 9; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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