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.

scholarly journals Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

2019 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Equation Of Motion ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Time Resolved ◽  
X Ray ◽  
Target States

We report on the implementation of Dyson orbitals within the recently introduced frozen-core (fc) core-valence separated (CVS) equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method, which enables efficient and reliable characterization of core-level states. The ionization potential (IP) variant of fc-CVS-EOM-CCSD, in which the EOM target states have one electron less than the reference, gives access to core-ionized states thus enabling modeling of<br><div>X-ray photoelectron spectra (XPS) and its time-resolved variant (TR-XPS). Dyson orbitals are reduced quantities that can be interpreted as correlated states of the ejected/attached electron; they enter the expressions of various experimentally relevant quantities. In the context of photoelectron spectroscopy, Dyson orbitals can be used to estimate the strengths of photoionization transitions. We illustrate the utility of Dyson orbitals and fc-CVS-EOM-IP-CCSD by calculating XPS of the ground state of adenine and TR-XPS of the excited states of uracil.</div>

scholarly journals Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

2019 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Equation Of Motion ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Time Resolved ◽  
X Ray ◽  
Target States

We report on the implementation of Dyson orbitals within the recently introduced frozen-core (fc) core-valence separated (CVS) equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method, which enables efficient and reliable characterization of core-level states. The ionization potential (IP) variant of fc-CVS-EOM-CCSD, in which the EOM target states have one electron less than the reference, gives access to core-ionized states thus enabling modeling of<br><div>X-ray photoelectron spectra (XPS) and its time-resolved variant (TR-XPS). Dyson orbitals are reduced quantities that can be interpreted as correlated states of the ejected/attached electron; they enter the expressions of various experimentally relevant quantities. In the context of photoelectron spectroscopy, Dyson orbitals can be used to estimate the strengths of photoionization transitions. We illustrate the utility of Dyson orbitals and fc-CVS-EOM-IP-CCSD by calculating XPS of the ground state of adenine and TR-XPS of the excited states of uracil.</div>

scholarly journals Dyson Orbitals within the fc-CVS-EOM-CCSD Framework

2019 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Cross Sections ◽  
Ground State ◽  
Equation Of Motion ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Time Resolved ◽  
X Ray ◽  
Ccsd Method

We report on the implementation and illustrative applications of Dyson orbitals within the recently proposed frozen-core (fc) core-valence separated (CVS) equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method, which enables efficient and accurate characterization of core-ionized states. Dyson orbitals are reduced quantities that can be interpreted as correlated states of the ejected/attached electron.<br>Dyson orbitals enter the expressions of various experimental observables, such as photoionization cross sections; thus, they are necessary for modeling photoelectron spectra.<br>Here we discuss the simulations of X-ray photoelectron spectra (XPS) and propose an approach to simulate time-resolved (TR-)XPS for probing excited states. <br>As illustrative examples, we present the simulation of the XPS of the ground state of adenine and of TR-XPS of the excited states of uracil.

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

Excited states in yttrium orthovanadate studied by electron-energy-loss spectroscopy and x-ray photoelectron spectroscopy

1980 ◽  
Vol 22 (10) ◽  
pp. 4698-4709 ◽  
Author(s):  
I. M. Curelaru ◽  
E. Suoninen ◽  
P. Ahlqvist ◽  
P. Apell ◽  
E. Minni ◽  
...  
Keyword(s):  
Energy Loss ◽  
Excited States ◽  
Electron Energy ◽  
Electron Energy Loss Spectroscopy ◽  
Photoelectron Spectroscopy ◽  
X Ray ◽  
Electron Energy Loss
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