most citedLarge Language Models as AI Agents for Digital Atoms and Molecules: Catalyzing a New Era in Computational Biophysics

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physics.chem-ph2026★ 1 cited

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules

Zehao Zhou, Xiaojie Wu, Yanheng Li +5

We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large s…