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

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

doi:10.1063/1.4819126

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 journal › Journal 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 language	English
Article number	094103
Journal	Journal of Chemical Physics
Volume	139
Issue number	9
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.4819126
Publication status	Published - 2013
Externally published	Yes

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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.",

author = "Janusz Cukras and Sonia Coriani and Piero Decleva and Ove Christiansen and Patrick Norman",

year = "2013",

doi = "10.1063/1.4819126",

language = "English",

volume = "139 ",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "9",

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TY - JOUR

T1 - Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

AU - Cukras, Janusz

AU - Coriani, Sonia

AU - Decleva, Piero

AU - Christiansen, Ove

AU - Norman, Patrick

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

U2 - 10.1063/1.4819126

DO - 10.1063/1.4819126

M3 - Journal article

VL - 139

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

M1 - 094103

ER -