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