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Quasiparticle self-consistent GW method: a short summary.

Takao Kotani1, Mark van Schilfgaarde, Sergey V Faleev

  • 1Arizona State University, Tempe, AZ, 85284, USA.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 23, 2011
PubMed
Summary

We developed a quasiparticle self-consistent GW method (QSGW) for electronic structure calculations. This new approach optimizes the non-interacting Green function, improving predictions for materials like semiconductors.

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Area of Science:

  • Condensed Matter Physics
  • Computational Materials Science
  • Quantum Chemistry

Background:

  • Accurate electronic structure calculations are crucial for understanding material properties.
  • The GW approximation is a powerful tool but often relies on non-self-consistent starting points.
  • Limitations exist in predicting band gaps and strongly correlated systems.

Purpose of the Study:

  • Introduce and validate the quasiparticle self-consistent GW (QSGW) method.
  • Improve the accuracy of electronic structure calculations within the GW framework.
  • Address limitations of previous GW approximation implementations.

Main Methods:

  • Developed a novel self-consistent perturbation approach for electronic structure.
  • Formulated a method where the non-interacting Green function G(0) is determined self-consistently.
  • Achieved self-consistency for G(0), screened Coulomb interaction W, and Green function G.

Main Results:

  • QSGW predicts band gaps for normal semiconductors with high precision (0.1-0.3 eV).
  • Self-consistency, including off-diagonal elements, is essential for materials like NiO and MnO.
  • Systematic discrepancies with experiments were observed and attributed to neglected excitonic effects.

Conclusions:

  • QSGW offers a more accurate and self-consistent approach to electronic structure calculations.
  • The method provides reliable predictions for a range of materials.
  • Further refinements, including excitonic effects, are needed for complete agreement with experimental data.