Interatomic potentials from first-principles calculations

Furio Ercolessi, James B. Adams

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

8 Scopus citations

Abstract

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
Pages31-36
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
Volume291
ISSN (Print)0272-9172

Other

OtherProceedings of the Materials Research Society Symposium
CityBoston, MA, USA
Period11/30/9212/3/92

ASJC Scopus subject areas

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

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  • Cite this

    Ercolessi, F., & Adams, J. B. (1993). Interatomic potentials from first-principles calculations. In Materials Theory and Modelling (pp. 31-36). (Materials Research Society Symposium Proceedings; Vol. 291). Publ by Materials Research Society.