Trilateration-Based Multilevel Method for Minimizing the Lennard-Jones Potential

Simulating atomic evolution for the mechanics and structure of materials presents an ever-growing challenge due to the huge number of degrees of freedom borne from the high-dimensional spaces in which increasingly high-fidelity material models are defined. To efficiently exploit the domain-, data-, and approximation-based hierarchies hidden in many such problems, we propose a trilateration-based multilevel method to initialize the underlying optimization and benchmark its application on the simple yet practical Lennard-Jones potential. We show that by taking advantage of a known hierarchy present in this problem, not only a faster convergence, but also a better local minimum can be achieved comparing to random initial guess.