Section: New Results

Smoothed-force energy optimization

Participants : Clement Beitone, Stephane Redon.

Many approaches have been developed during the last decades to improve the speed of convergence of optimization methods used to find minima of potential energy surfaces. We proposed to spatially and temporally smooth the force vector given by the force field. Our approach alters the deformation of the structure being minimized and makes it behave as if it was locally more rigid. We apply this filtering method to two well-known optimization methods, steepest descent and FIRE, and evaluate its efficiency on several benchmarks, including nanomaterials and biomolecules. We demonstrated that the smoothed force variants may significantly speed up energy minimization.