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Benchmark of Methods for Core-Level Binding Energies. | LitMetric

Benchmark of Methods for Core-Level Binding Energies.

J Chem Theory Comput

Department of Applied Physics, Aalto University, Otakaari 1, FI-02150Espoo, Finland.

Published: December 2022

AI Article Synopsis

Article Abstract

The approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy. We present a comprehensive benchmark study of different methodologies (starting point optimized, partial and full eigenvalue-self-consistent, Hedin shift, and renormalized singles) for molecular inner-shell excitations. We demonstrate that all methods yield a unique solution and apply them to the CORE65 benchmark set and ethyl trifluoroacetate. Three schemes clearly outperform the other methods for absolute core-level energies with a mean absolute error of 0.3 eV with respect to experiment. These are partial eigenvalue self-consistency, in which the eigenvalues are only updated in the Green's function, single-shot calculations based on an optimized hybrid functional starting point, and a Hedin shift in the Green's function. While all methods reproduce the experimental relative binding energies well, the eigenvalue self-consistent schemes and the Hedin shift yield with mean absolute errors <0.2 eV the best results.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753590PMC
http://dx.doi.org/10.1021/acs.jctc.2c00617DOI Listing

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