Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
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 non- relativistic 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. Related ResearchCore-level states and related spectroscopies Interface between electronic structure, spectroscopy, and dynamics |
Funding is provided by:
 National Science Foundation |  U.S. Department of Energy |  U.S. Army Research Laboratory |  USC Dornsife College of Letters, Arts, and Sciences |
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SSC-409, University of Southern California
Los Angeles, CA 90089-0482
Phone: 213-740-4929 (Prof. Krylov), 213-740-0893 (Lab)
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