Agentic multi-fidelity learning of quasiparticle and excitonic properties
Many-body GW-Bethe-Salpeter equation calculations are essential for accurate simulations of electronic structure and optical properties in modern low-dimensional nanomaterials. However, these methods are computationally demanding and can exhibit localized numerical instabilities or convergence failures that are difficult to detect within high-throughput workflows. We introduce an agent-guided multi-fidelity framework for correcting GW-Bethe-Salpeter excited-state landscapes in strained MoS2-WS2 bilayers. Across stacking registries, strain branches and reciprocal-space samplings, the workflow identifies spike-like excursions, near-zero-gap collapse and cross-fidelity inconsistencies associ...
| Authors | Arnab Neogi, Aaron Forde, Christopher A. Lane et al. |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 5 June 2026 |
| Last updated at source | 5 June 2026 |
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