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.