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cond-mat.mtrl-sci2026
Dataset-aware entropy-maximized active learning for machine-learned interatomic potentials
Meiyan Wang, Rishi Rao, Li Zhu
We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecu…
cond-mat.mtrl-sci2025
Learning and retrieval for warm-starting charge-self-consistent DFT+DMFT
Rishi Rao, Li Zhu
Charge-self-consistent (CSC) DFT+DMFT delivers quantitative correlated-electron physics one configuration at a time, making ensemble sampling dependent on reliable warm starts for…
cond-mat.mtrl-sci2023★ 1 cited
Predicting New Heavy Fermion Materials within Carbon-Boron Clathrate Structures
Rishi Rao, Li Zhu
Heavy fermion materials have been a rich playground for strongly correlated physics for decades. However, engineering tunable and synthesizable heavy fermion materials remains a ch…