We propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and constitute a step forward towards large-scale simulations of condensed matter systems with a degree of accuracy comparable to that obtained by ab initio methods. A first exploratory application to aluminum is presented.
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We are indebted to Dave Drabold and Sang Yang for the generation of the first-principles trajectories. We thank Wei Xu for stimulating discussions. This work has been carried out under the U.S. Department of Energy Grant No. DOE-BES (0) 76ER01198.
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Ercolessi, F., Adams, J.B. Interatomic Potentials from First-Principles Calculations. MRS Online Proceedings Library 291, 31–36 (1992). https://doi.org/10.1557/PROC-291-31