Capturing Correlation Effects on Photoionization Dynamics

Torsha Moitra, Sonia Coriani*, Piero Decleva*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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A highly correlated combination of the equation-of-motion coupled cluster (EOM-CC) Dyson orbital and the multicentric B-spline time-dependent density functional theory (TDDFT)-based approach is proposed and implemented within the single-channel approximation to describe molecular photoionization processes. The twofold objective of the approach is to capture interchannel coupling effects, missing in the B-spline DFT treatment, and to explore the response of Dyson orbitals to strong correlation effects and its influence on the photoionization observables. We validate our scheme by computing partial cross sections, branching ratios, asymmetry parameters, and molecular frame photoelectron angular distributions of simple molecules. Finally, the method has been applied to the study of photoelectron spectra of the Ni(C3H5)2 molecule, where giant correlation effects completely destroy the Koopmans picture.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Issue number8
Pages (from-to)5064-5079
Number of pages16
Publication statusPublished - 2021


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