Force field preconditioned ab initio structure relaxation method

Abstract

We present a general method to accelerate ab initio atomic structural relaxations. In this method, the conjugate gradient ab initio relaxation is preconditioned by a force field relaxation. This force field is constructed on-the-flight with the information of the ab initio forces and the current atomic configuration. At each ab initio relaxation step, the so-constructed force field is used to prerelax the system, with the relaxation direction as the preconditioned direction for the ab initio conjugated gradient method. The force field model and its parameters are rather general making this method applicable for a wide range of systems commonly used in material simulations. We report more than 80 different systems have been tested representing different cases in material simulations. Across the board, we find accelerations mostly over a factor of 2 and for some large systems with a factor of 6 ~ 9 . There is no case where the relaxation becomes worse. The code and lib for this method are provided, which can be used as a plugin in a standard ab initio atomic relaxation code.