S. Acharya

Bond, orbital and spin order in d4/d6/d7 perovskite oxides: successes and limitations of foundation interatomic potentials

Foundation machine-learning interatomic potentials (MLIPs) are rapidly replacing density-functional theory (DFT) for modeling structure and nuclear dynamics, making their fidelity in strongly correlated systems an urgent question. We test three foundation potentials on the low-temperature order of three correlated, iso...