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Many-body approximation scheme beyond GW.

Ping Sun1, Gabriel Kotliar

  • 1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA.

Physical Review Letters
|June 1, 2004
PubMed
Summary
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We combined extended dynamical mean field theory (EDMFT) with the GW approximation (GWA) for accurate electronic structure calculations. The best results were achieved by using EDMFT for local self-energies and GWA for nonlocal ones.

Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Accurate electronic structure calculations are crucial for understanding material properties.
  • Dynamical mean field theory (DMFT) and GW approximation (GWA) are powerful but have limitations in capturing both local and nonlocal electronic correlations.
  • Combining these methods offers a promising approach to overcome individual limitations.

Purpose of the Study:

  • To explore the synergistic combination of extended dynamical mean field theory (EDMFT) and the GW approximation (GWA).
  • To investigate various self-consistency levels within the combined EDMFT+GWA framework.
  • To identify the optimal implementation for accurate electronic structure predictions.

Main Methods:

  • Implementation of extended dynamical mean field theory (EDMFT) to sum local self-energy contributions to infinite order.

Related Experiment Videos

  • Application of the GW approximation (GWA) to handle nonlocal self-energy contributions to the lowest order.
  • Validation against exact quantum Monte Carlo (QMC) solutions for a finite-size model Hamiltonian.

    • Main Results:

    • The combined EDMFT+GWA method successfully captures both local and nonlocal electronic correlations.
    • Different levels of self-consistency were systematically compared.
    • The approach using EDMFT for local self-energies and GWA for nonlocal self-energies yielded the most accurate results.

    Conclusions:

    • The hybrid EDMFT+GWA approach provides a robust framework for electronic structure calculations.
    • Optimizing the interplay between local (EDMFT) and nonlocal (GWA) self-energy treatments is key for high accuracy.
    • This combined method offers a significant advancement for theoretical materials science.