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Benchmarking the Plasmon-Pole and Multipole Approximations in the Yambo Code Using the GW100 Data Set
M Bonacci1,2,3, D A Leon4, N Spallanzani3
1PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland.
Journal of Chemical Theory and Computation
|June 12, 2026
Summary
This study validates the yambo code
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.
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