AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations
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 physics emerges, and inserting steps as intermediate results reshape the problem. Existing LLM-based agents automate only the initial planning stage, producing a full execution plan upfront and leaving all subsequent adaptation to hand-crafted rules. As a result, these workflows remain fragile, do not generalize well beyond pre-planned scenarios, and often require expert intervention when failures or unexpected intermediate results require changes...
| Authors | Penghui Yang, Zhonghan Zhang, Yue Li et al. |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 25 May 2026 |
| Last updated at source | 4 June 2026 |
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