First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD

Ab initio molecular dynamics (AIMD) is still one of the most commonly used approaches for calculating the time evolution of molecular and solid state systems under ambient conditions of temperature and pressure. Specifically, AIMD is particularly suited for the simulation of complex molecular systems that undergo important reorganizations of their electronic structure (bond breaking and bond forming), and for which the design of a classical force field is very cumbersome. Essential to all AIMD techniques is the calculation of the molecular potential and the corresponding forces obtained from the derivatives of the potential with respect to the nuclear coordinates. These forces are then used to solve the Newton equation of motion for calculating of the nuclear trajectories.