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physics.comp-ph2026
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli +4
Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling,…
physics.comp-ph2026
LARA: Validation-Driven Agentic Supercomputer Workflows for Atomistic Modeling
William Dawson, Louis Beal, Yoann Curé +3
Large language models (LLMs) and agentic systems have recently demonstrated potential for automating scientific workflows, including atomistic simulations. However, their deploymen…