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Force-Matching for Interatomic Potentials by Maria Jose Aliaga Gosalvez is a document available to read on EtoBox.

What is Force-Matching for Interatomic Potentials about?

This article proposes a new method called "force-matching" to develop accurate interatomic potentials from first-principles calculations. The method fits potential parameters to reproduce atomic forces from a large dataset of configurations calculated using first-principles methods. This overcomes issues with traditional fitting approaches and complex potential forms. As an example, the method is applied to develop a glue potential for aluminum using data from clusters, surfaces, bulk, defects and liquids.

Author

Maria Jose Aliaga Gosalvez

Language

EN