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

Janusz Cukras, Sonia Coriani, Piero Decleva, Ove Christiansen, Patrick Norman

Research output: Contribution to journalJournal article

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.
Original languageEnglish
Article number094103
JournalJournal of Chemical Physics
Volume139
Issue number9
ISSN0021-9606
DOIs
Publication statusPublished - 2013
Externally publishedYes

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