Interatomic potentials from first-principles calculations: The force-matching method

F. Ercolesi, James Adams

Research output: Contribution to journalArticle

606 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)583-588
Number of pages6
JournalEPL
Volume26
Issue number8
DOIs
StatePublished - Jun 10 1994
Externally publishedYes

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glues
aluminum
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temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Interatomic potentials from first-principles calculations : The force-matching method. / Ercolesi, F.; Adams, James.

In: EPL, Vol. 26, No. 8, 10.06.1994, p. 583-588.

Research output: Contribution to journalArticle

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