An Investigation on New Numerical Methods for Molecular Dynamics Simulation

Explicit integrators have found common use in Molecular Dynamics (MD) simulations because they are easy to implement and work well under many conditions. However, in other classical mechanics applications that require the numerical solution of the equations of motion for complex systems, explicit methods have encountered major difficulties. In these cases, the state of the art relies on implicit methods, which are stable under large time steps and therefore can be used to decrease the number of integration steps necessay for a simulation. This in turn results in an overall reduction of CPU time that opens the door to an increase in the dimension of the problem that can be considered. The premise of this work is that numerical methods that are suitable for efficient simulation of mechanical systems will lead to significant gains when used in MD. The goal of the proposed work is to investigate this assumption by comparing in terms of accuracy and efficiency the Hilber-Hughes-Taylor (HHT) integrator against current explicit MD integrators for a set of two benchmark problems.