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Materials discovery guided by band quantum geometry

Establish a high-throughput computational framework that estimates band quantum-geometric quantities (quantum metric, Berry curvature, geometric length ℓ_g, and geometric frequency ω_g) from lattice motifs and electronic structure, and use these to predict materials with enhanced responses or target quantum orders beyond what can be inferred from fermiology alone.

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Background

The authors argue that large quantum-geometric effects often correlate with exotic physics and that understanding how geometry emerges from specific lattice motifs can guide searches for materials with enhanced responses or novel phases.

Integrating quantum geometry into materials screening would complement conventional criteria based on Fermi-surface properties and could accelerate discovery of platforms for desired orders.

References

That said, many fundamental questions remain open, and the full implications of quantum geometry in solid state physics are in its infancy. Large geometric effects often signal the presence of exotic physics, so how can we utilize the vast computational capabilities of material science to espouse geometric insights? Can we guess which materials will have which order based not only on fermiology but also on geometry?

— Quantum Geometry: Revisiting electronic scales in quantum matter (2504.07173 - Verma et al., 9 Apr 2025) in Discussion and Outlook, “Materials discovery” paragraph