Multiscale hybrid modelling: the "Learn on the fly" scheme

 

Gabor Csanyi

 

A molecular dynamics method is introduced in which classical interatomic potentials are locally tuned, at particular sites of interest, using small quantum mechanical calculations. The talk will focus on how to select the "interesting" regions, and use the test case of a migrating vacancy in silicon to show that the hybrid scheme works correctly. To show the method in action in larger systems, the motion of a silicon dislocation is compared using classical and the hybrid dynamics.