scholarly journals Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

2019 ◽  
Vol 151 (18) ◽  
pp. 184106 ◽  
Author(s):  
Bruno Nunes Cabral Tenorio ◽  
Marco Antonio Chaer Nascimento ◽  
Alexandre Braga Rocha ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Cross Section ◽  
Photoionization Cross Section ◽  
Equation Of Motion ◽  
Coupled Cluster

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

2013 ◽  
Vol 139 (9) ◽  
pp. 094103 ◽  
Author(s):  
Janusz Cukras ◽  
Sonia Coriani ◽  
Piero Decleva ◽  
Ove Christiansen ◽  
Patrick Norman
Keyword(s):  
Cross Section ◽  
Photoionization Cross Section ◽  
Coupled Cluster

scholarly journals Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory

2017 ◽  
Vol 13 (11) ◽  
pp. 5572-5581 ◽  
Author(s):  
J. Coleman Howard ◽  
James C. Womack ◽  
Jacek Dziedzic ◽  
Chris-Kriton Skylaris ◽  
Benjamin P. Pritchard ◽  
...  
Keyword(s):  
Excited States ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Dielectric Model ◽  
Electronically Excited

scholarly journals Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

2020 ◽  
Vol 22 (5) ◽  
pp. 2693-2703 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna I. Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Photoelectron Spectroscopy ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Ionization Energies ◽  
X Ray

Ionization energies and Dyson orbitals within frozen-core core–valence separated equation-of-motion coupled cluster singles and doubles (fc-CVS-EOM-CCSD) enable efficient and reliable calculations of standard XPS and of UV-pump/XPS probe spectra.

1s hole excited states of Be: partial autoionization rates compared with recent experimental data

1991 ◽  
Vol 69 (5) ◽  
pp. 603-605
Author(s):  
D. Petrini ◽  
J. A. Tully
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Cross Section ◽  
Ground State ◽  
Photoionization Cross Section ◽  
Recent Experimental Data ◽  
Auger Decay ◽  
Close Coupling ◽  
University College London ◽  
The University

Auger decay following inner-shell photoexcitation of atomic beryllium is studied using the University College London close-coupling codes. We reproduce some of the features observed experimentally by Krause and co-workers. The vastly predominant decay mode of Be 1s2s2np1P° is to Be+ 1s2np rather than the ground state of Be+ and the theoretical np/2s ratio agrees with the experimental value. The peak observed in the partial photoionization cross section for formation of 1s(2s2p3P) 2P° is due to photoexcitation of 1s2s(3s3p3P) 1P° followed by autoionization. Our theoretical result reproduces this feature. Strong configuration interaction effects limit the accuracy we can achieve for the radiationless decay width.

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