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Interatomic Potentials From First-Principles Calculations

Published online by Cambridge University Press:  01 January 1992

Furio Ercolessi  and
James B. Adams
Furio Ercolessi
Affiliation:
Materials Research Laboratory, University of Illinois at Urbana-Champaign, 104 S. Goodwin Ave., Urbana, IL 61801
James B. Adams
Affiliation:
Materials Research Laboratory, University of Illinois at Urbana-Champaign, 104 S. Goodwin Ave., Urbana, IL 61801
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 31
Copyright
Copyright © Materials Research Society 1993

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References

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