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Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation.

Stefan Riemelmoser1, Merzuk Kaltak2, Georg Kresse1

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|April 23, 2021
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Summary
This summary is machine-generated.

The optimized effective potential (OEP) method precisely calculates electronic properties. This study provides accurate random-phase approximation (RPA)-OEP for semiconductors, revealing limitations of the quasiparticle approximation (QPA).

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Area of Science:

  • Condensed Matter Physics
  • Computational Materials Science
  • Quantum Chemistry

Background:

  • The optimized effective potential (OEP) method offers a rigorous approach to derive Kohn-Sham potentials.
  • The random-phase approximation (RPA) within OEP is crucial for accurate electronic structure calculations.
  • Solving RPA-OEP equations is computationally intensive, leading to approximations like quasiparticle approximation (QPA) in large-scale studies.

Purpose of the Study:

  • To compute the exact random-phase approximation optimized effective potential (RPA-OEP) for a set of 15 semiconductors and insulators.
  • To assess the accuracy of the quasiparticle approximation (QPA) against the exact RPA-OEP for key material properties.
  • To investigate the implications of self-consistency in RPA-OEP calculations.

Main Methods:

  • Directly solving the linearized Sham-Schlüter equation to obtain the exact RPA-OEP.
  • Applying the method to 15 representative semiconductors and insulators.
  • Comparing results with calculations using the quasiparticle approximation (QPA).

Main Results:

  • Accurate RPA-OEP values were obtained for 15 solid materials.
  • The study quantifies the errors introduced by the QPA in calculated Kohn-Sham bandgaps.
  • The impact of QPA on dielectric constants was investigated, highlighting the importance of dynamical screening effects.

Conclusions:

  • The exact RPA-OEP provides a more accurate description of electronic properties compared to QPA.
  • QPA neglects important dynamical screening effects, leading to inaccuracies in bandgaps and dielectric constants.
  • The computational cost of exact RPA-OEP necessitates careful consideration of approximations for large-scale applications.