Automated discovery of a robust interatomic potential for aluminum

10 Mar 2020Justin S. SmithBenjamin NebgenNithin MathewJie ChenNicholas LubbersLeonid BurakovskySergei TretiakHai Ah NamTimothy GermannSaryu FensinKipton Barros

Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at large simulation scales... (read more)

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