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A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies. | LitMetric

A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies.

J Chem Phys

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA.

Published: September 2023

AI Article Synopsis

  • A new approach to calculating electron removal energies in molecules introduces diagonal and non-diagonal self-energies, enhancing accuracy, efficiency, and interpretability.
  • The improved algorithm addresses previous convergence issues found in initial studies, allowing for better calculations of ionization energies.
  • The non-diagonal, renormalized methods outperform diagonal ones in accuracy, with lower error margins, despite an increase in computational complexity.

Article Abstract

A new generation of diagonal self-energies for the calculation of electron removal energies of molecules and molecular ions that has superseded its predecessors with respect to accuracy, efficiency, and interpretability is extended to include non-diagonal self-energies that permit Dyson orbitals to be expressed as linear combinations of canonical Hartree-Fock orbitals. In addition, an improved algorithm for renormalized methods eliminates the convergence difficulties encountered in the first studies of the new, diagonal self-energies. A dataset of outer-valence, vertical ionization energies with almost full-configuration-interaction quality serves as a standard of comparison in numerical tests. The new non-diagonal, renormalized methods are slightly more accurate than their diagonal counterparts, with mean absolute errors between 0.10 and 0.06 eV for outer-valence final states. This advantage is procured at the cost of an increase in the scaling of arithmetic bottlenecks that accompany the inclusion of non-diagonal self-energy terms. The new, non-diagonal, renormalized self-energies are also more accurate and efficient than their non-diagonal predecessors.

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Source
http://dx.doi.org/10.1063/5.0168779DOI Listing

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