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Relativistic correction scheme for core-level binding energies from GW.

Levi Keller1, Volker Blum2, Patrick Rinke1

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

The Journal of Chemical Physics
|September 23, 2020
PubMed
Summary

We developed a relativistic correction to accurately calculate core-level binding energies using Green's function theory (GW approximation). This method significantly reduces errors and improves accuracy without increasing computational cost.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Relativistic Quantum Mechanics

Background:

  • Accurate calculation of core-level binding energies is crucial for understanding chemical environments and electronic structure.
  • Existing methods, such as Green's function theory in the GW approximation, often struggle with relativistic effects, particularly for heavier elements.
  • Relativistic effects become significant for core-level electrons and can lead to substantial errors in calculated binding energies.

Purpose of the Study:

  • To introduce a novel, computationally inexpensive relativistic correction scheme for improving 1s core-level binding energies.
  • To enhance the accuracy of calculations performed using Green's function theory within the GW approximation.
  • To reduce the mean absolute error (MAE) and eliminate species dependence in calculated core-level binding energies.

Main Methods:

  • Derivation of an element-specific relativistic corrective term based on the difference between non-relativistic/scalar-relativistic and four-component relativistic calculations for free atoms.
  • Application of this corrective term as a perturbation to quasiparticle energies obtained from partially self-consistent and single-shot GW calculations.
  • Investigation of the corrective term's dependence on molecular environment and exact exchange in hybrid functionals.

Main Results:

  • The relativistic correction reduced the MAE of 65 core-state excitations from 0.55 eV to 0.30 eV compared to experimental data.
  • The correction successfully eliminated the species dependence of the MAE, which previously increased with atomic number.
  • Reduced species dependence was also observed for the optimal amount of exact exchange in hybrid functionals for G0W0 calculations.

Conclusions:

  • The proposed element-specific relativistic correction scheme significantly enhances the accuracy of 1s core-level binding energies calculated with GW theory.
  • The method is computationally efficient, adding no overhead, and effectively addresses relativistic effects, improving predictions across different elements.
  • The correction scheme's transferability is demonstrated for the delta self-consistent field (ΔSCF) method, indicating broad applicability.