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Characterization of Thermal Transport in One-dimensional Solid Materials
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Temperature and bath size in exact diagonalization dynamical mean field theory.

Ansgar Liebsch1, Hiroshi Ishida

  • 1Peter Grünberg Institute and Institute of Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany. a.liebsch@fz-juelich.de

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|December 14, 2011
PubMed
Summary

Dynamical mean field theory (DMFT) with exact diagonalization requires careful selection of bath size and temperature for accurate electronic property calculations in correlated materials. Two bath levels per site are often sufficient at low temperatures.

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Area of Science:

  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Dynamical mean field theory (DMFT) combined with finite-temperature exact diagonalization is crucial for studying strongly correlated materials.
  • The Hilbert space size limitations in exact diagonalization restrict the finite bath representation of infinite lattices.
  • Multi-orbital and multi-site Coulomb correlations are increasingly important in materials like transition metal oxides and cuprates.

Purpose of the Study:

  • To explore the optimal range of temperatures and bath sizes for accurate exact diagonalization DMFT results.
  • To establish the domain of applicability for exact diagonalization DMFT in various correlated systems.
  • To investigate the interplay between bath size, temperature, and accuracy in DMFT calculations.

Main Methods:

  • Utilizing finite-temperature exact diagonalization integrated with Dynamical Mean Field Theory (DMFT).
  • Assessing accuracy using three criteria: self-energy convergence with bath size, bath Green's function discretization quality, and comparison with continuous-time quantum Monte Carlo DMFT.
  • Applying the methods to diverse systems including multi-orbital and multi-site models, and single-band Hubbard models on various lattices.

Main Results:

  • A larger number of correlated orbitals or sites necessitates a smaller number of bath levels for accurate results.
  • Two bath levels per correlated impurity orbital or site are generally adequate down to 5-10 meV temperatures for typical bandwidths.
  • The choice of temperature is critical for adequate projection of the lattice Green's function onto a finite bath.

Conclusions:

  • The study establishes guidelines for selecting bath size and temperature in exact diagonalization DMFT for reliable electronic property predictions.
  • The findings are crucial for understanding the accuracy and limitations of DMFT in complex correlated materials.
  • Optimizing bath size and temperature ensures meaningful spectral information, especially near the Fermi level.