Verification and validation standards for ab initio polaron calculations

Develop community-wide verification and validation protocols, benchmark datasets, and reporting standards for ab initio polaron calculations across methods—including DFT, GW, Green’s-function approaches, canonical transformations, and diagrammatic Monte Carlo—to ensure reproducibility and cross-code comparability.

Background

Compared to electronic structure theory broadly, ab initio polaron studies lack mature community standards for verification, validation, and benchmarking. The review underscores the need for protocols and datasets to support reproducibility, cross-method comparisons, and robust progress.

Establishing such standards will accelerate reliable application of polaron theories to materials design and interpretation of experiments.

References

Here, we limit ourselves to drawing the reader's attention to six open questions that in our view are the most urgent. Sixth, the field of ab initio polaron calculations is still relatively young compared to the broader landscape of electronic structure theory.

— Polarons from first principles (2512.06176 - Dai et al., 5 Dec 2025) in Section 7: Conclusions and Outlook