Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra

Vidal, Marta L., Pokhilko, Pavel, Krylov, Anna I. and Coriani, Sonia 2020. Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra. Journal of Physical Chemistry Letters 11 (19) , pp. 8314-8321. 10.1021/acs.jpclett.0c02027

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Abstract

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 in the 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 Ar to small molecules containing sulfur and silicon.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Publisher:	American Chemical Society
ISSN:	1948-7185
Date of Acceptance:	8 September 2020
Last Modified:	27 Sep 2022 01:06
URI:	https://orca.cardiff.ac.uk/id/eprint/141362

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