RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Vila, Fernando D.; Rehr, John J.; Kowalski, Karol; Peng, Bo

doi:10.1021/acs.jctc.3c01371

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Journal Article · Thu Feb 29 00:00:00 EST 2024 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.3c01371· OSTI ID:2475146

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University of Washington, Seattle, WA (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC05-76RL01830

OSTI ID:: 2475146

Report Number(s):: PNNL-SA--195072

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 5 Vol. 20; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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