Interatomic potentials from first-principles calculations

Furio Ercolessi, James B. Adams

Research output: Chapter in Book/Report/Conference proceedingConference contribution

10 Scopus citations


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.

Original languageEnglish (US)
Title of host publicationMaterials Theory and Modelling
PublisherPubl by Materials Research Society
Number of pages6
ISBN (Print)1558991867
StatePublished - Jan 1 1993
Externally publishedYes
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: Nov 30 1992Dec 3 1992

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


OtherProceedings of the Materials Research Society Symposium
CityBoston, MA, USA

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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