Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory

2017 ◽  
Vol 8 (13) ◽  
pp. 2951-2957 ◽  
Author(s):  
Daniel R. Nascimento ◽  
A. Eugene DePrince
Keyword(s):  
Fine Structure ◽  
Equation Of Motion ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

Ligand-Field Strength and Symmetry-Restricted Covalency in CuIIComplexes - a Near-Edge X-ray Absorption Fine Structure Spectroscopy and Time-Dependent DFT Study

2015 ◽  
Vol 2015 (16) ◽  
pp. 2707-2713 ◽  
Author(s):  
Giulia Mangione ◽  
Luciano Pandolfo ◽  
Mauro Sambi ◽  
Giovanni Ligorio ◽  
Marco Vittorio Nardi ◽  
...  
Keyword(s):  
Fine Structure ◽  
Field Strength ◽  
Time Dependent ◽  
Dft Study ◽  
Ligand Field ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

scholarly journals Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

2020 ◽  
Author(s):  
Marta Lopez Vidal ◽  
Pavel Pokhilko ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Small Molecules ◽  
Particle Density ◽  
Equation Of Motion ◽  
Wave Functions ◽  
Model Systems ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
X Ray ◽  
X Ray Absorption

We present an extension of the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) theory for computing x-ray L-edge spectra, both in the absorption (XAS) and photoelectron (XPS) regimes. The approach is based on the perturbative evaluation of spin-orbit couplings using the Breit-Pauli Hamiltonian and nonrelativistic wave-functions described by the fc-CVS-EOM-CCSD ansatz (EOM-CCSD within the frozen-core core-valence separated (fc-CVS) scheme). The formalism is based on spinless one-particle density matrices. The approach is illustrated by modeling XAS and XPS of several model systems ranging from argon atoms to small molecules containing sulfur and silicon.

scholarly journals Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

2020 ◽  
Author(s):  
Marta Lopez Vidal ◽  
Pavel Pokhilko ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Small Molecules ◽  
Particle Density ◽  
Equation Of Motion ◽  
Wave Functions ◽  
Model Systems ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
X Ray ◽  
X Ray Absorption

We present an extension of the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) theory for computing x-ray L-edge spectra, both in the absorption (XAS) and photoelectron (XPS) regimes. The approach is based on the perturbative evaluation of spin-orbit couplings using the Breit-Pauli Hamiltonian and nonrelativistic wave-functions described by the fc-CVS-EOM-CCSD ansatz (EOM-CCSD within the frozen-core core-valence separated (fc-CVS) scheme). The formalism is based on spinless one-particle density matrices. The approach is illustrated by modeling XAS and XPS of several model systems ranging from argon atoms to small molecules containing sulfur and silicon.

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