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Communication Dans Un Congrès Année : 2007

Ab-initio computation of crystal defects using transparent boundary conditions

Résumé

For some mesoscopic models, part of the results accuracy depends on the results obtained from other models performed at a finer scale. For instance, molecular dynamics rely on the ability to compute a proper interatomic potential from ab-initio calculations, and values can be partly extrapolated. Extending the application scale of ab-initio methods up to the defect scale would allow a better precision of those results. For that matter, we propose to compute a periodic system including a defect using transparent boundary conditions, using finite element methods for the crystal Hartree-Fock theory. Accuracy takes advantage of mesh adaptivity.

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Dates et versions

hal-00294970 , version 1 (10-07-2008)

Identifiants

  • HAL Id : hal-00294970 , version 1

Citer

Denis Aubry, Ann-Lenaig Hamon. Ab-initio computation of crystal defects using transparent boundary conditions. AtoC 2007, Apr 2007, Austin, Texas, United States. pp.14. ⟨hal-00294970⟩
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