Journal article
Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra
In
Journal of Physical Chemistry Letters
—
2020, Volume 11, Issue 19, pp. 8314-8321
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.
| Language: | English |
|---|---|
| Publisher: | American Chemical Society |
| Year: | 2020 |
| Pages: | 8314-8321 |
| ISSN: | 19487185 |
| Types: | Journal article |
| DOI: | 10.1021/acs.jpclett.0c02027 |
| ORCIDs: | Vidal, Marta Lopez , 0000-0001-5754-9836 , 0000-0001-6788-5016 and Coriani, Sonia |
