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Investigation of Si using Hyperdynamics

We are investigating Si using a method that significantly accelerates molecular dynamics simulations. For example, growth of Si is governed by infrequent transitions of atoms between sites which make it impossible to study it with conventional molecular dynamics based on first principles. Using empirical potentials it is possible to accelerate these types of molecular dynamics simulations by several orders of magnitude. Transitions of atoms therefore occur at a higher rate, although the transitions will still be fully described by first principles. The acceleration will not influence the transition rates. No prior knowledge of the transition states is necessary to apply this method. On the contrary, it should be possible to calculate the transition states using this new molecular dynamics scheme.

Here is a movie-sequence of a single Si atom moving into a vacancy: