Agent-Guided Discovery of Exchange-Correlation Functionals with Physics-based Validation

arXiv:2611.13329v1 Announce Type: new Abstract: Accurate, compact exchange--correlation functionals are central to predictive density functional theory. Symbolic search and language-model agents can propose new functional forms, but it remains unclear whether their gains survive self-consistency and external evaluation, whether the new terms carry physical content, whether agents outperform evolutionary search, and how language-model backbones compare. We connect frontier LLM agents to a GPU evaluator through the Model Context Protocol, with training-only fitting, persistent memory, and self-c

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