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Benchmarking the Plasmon-Pole and Multipole Approximations in the Yambo Code Using the GW100 Data Set.

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Summary
This summary is machine-generated.

This study validates the yambo code

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Area of Science:

  • Computational Materials Science
  • Quantum Mechanics
  • Electronic Structure Theory

Background:

  • Electronic structure code verification is crucial for reliable computational materials science.
  • The GW100 dataset benchmarks many-body perturbation theory methods like the GW approximation.

Purpose of the Study:

  • To assess the numerical accuracy and convergence of the yambo code's GW implementation.
  • To compare the Godby-Needs plasmon-pole model (GN-PPA) and multipole approximation (MPA) against GW100 data.

Main Methods:

  • Utilized the yambo code for GW calculations.
  • Employed both the Godby-Needs plasmon-pole model (GN-PPA) and multipole approximation (MPA).
  • Compared calculated quasiparticle energies with the GW100 reference dataset.

Main Results:

  • The GN-PPA approach shows good agreement with full-frequency methods.
  • The MPA scheme demonstrates excellent agreement, particularly with plane-wave codes.
  • Evaluated performance, numerical stability, and consistency of the GW implementation.

Conclusions:

  • The yambo code's GW implementation, especially with MPA, is accurate and reliable.
  • MPA offers an efficient and accurate alternative for GW calculations.
  • Results support the use of yambo for high-quality electronic structure calculations.