× Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

× Updated! Potentials that share interactions are now listed as related models.

1994--Ercolessi-F-B-Adams-J--Al

Citation: F. Ercolessi, and J. B Adams (1994), "Interatomic Potentials from First-Principles Calculations: The Force-Matching Method", Europhysics Letters (EPL), 26(8), 583-588. DOI: 10.1209/0295-5075/26/8/005.

Abstract: We present a new scheme to extract numerically "optimal" interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminium obtained with this method is presented and discussed.

Notes: By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the training set.

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