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Interatomic Potentials From First-Principles Calculations
Published online by Cambridge University Press: 01 January 1992
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.
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- Copyright © Materials Research Society 1993
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