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Assessing GW Approaches for Predicting Core Level Binding Energies.

Michiel J van Setten1, Ramon Costa2, Francesc Viñes3

  • 1Nanoscopic Physics, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain , 1348 Louvain-la-Neuve, Belgium.

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Summary
This summary is machine-generated.

This study compares GW methods for predicting core level binding energies (CLBEs). Quasiparticle self-consistent GW (qsGW) shows improved accuracy over G0W0 and Kohn-Sham methods, though further refinement is needed for periodic systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Kohn-Sham (KS) orbital energies, using PBE functional, significantly underestimate experimental core level binding energies (CLBEs) by 20-30 eV.
  • Accurate prediction of CLBEs is crucial for understanding electronic structure and chemical properties.

Purpose of the Study:

  • To systematically evaluate the performance of different GW approximations (G0W0, lin-G0W0, qsGW) for predicting CLBEs in molecules.
  • To compare GW results with Kohn-Sham (KS) orbital energies and experimental X-ray photoemission spectroscopy (XPS) data.

Main Methods:

  • Quasiparticle self-consistent GW (qsGW) calculations.
  • G0W0 and linearized G0W0 (lin-G0W0) approximations.
  • Comparison with Kohn-Sham (KS) PBE and PBE0 functionals.
  • Comparison with experimental X-ray photoemission spectroscopy (XPS) and ΔSCF calculations.

Main Results:

  • qsGW yields CLBEs with a mean absolute error of ~2 eV, significantly better than KS PBE and close to ΔSCF accuracy (~1 eV).
  • G0W0 approximations show larger errors (~9 eV for CLBEs), though starting from PBE0 improves accuracy (~4 eV).
  • qsGW and ΔSCF PBE show similar accuracy for CLBE shifts (~0.6 eV).

Conclusions:

  • qsGW offers a promising approach for CLBE prediction, outperforming G0W0 and KS methods.
  • While qsGW shows significant improvement, further advancements are necessary for precise CLBE calculations, especially for periodic systems.
  • The study highlights the limitations of Koopmans-like interpretations of KS core level orbitals.