A method for accelerating molecular-dynamics simulations of infrequent events was discussed. It is found that the boost potential was an empirical function determined by the deviation of the bond lengths of a specified set of atoms from equilibrium. It is observed that application of method to the diffusion of Cu atoms on the Cu surface using an embedded-atom potential yields correct rate for adatom hopping.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry