Ab-initio computation of crystal using finite elements

International audienceFor 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. Moreover, informations at the electron scale are necessary to derive physical properties, inluding those due to defects. 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