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additive schwarz 1finite element methods 1high-order elements 1mass matrix preconditioning 1schur complement 1

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20242026
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cs.AI2026

An Agentic Orchestration of Atomistic Simulations

Rahul Somasundaram, Adela Habib, Khanh Dang +12

Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agen…