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News/AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations
arxiv
PublishedMay 27, 2026 at 4:00 AM

AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

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arXiv:2605.26179v1 Announce Type: cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected phys

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