| This research focuses on solving the difficult computational problem of finding the most stable arrangement of a given set of atoms. This is a nondeterministic polynomial-time hard (NP-hard) problem that requires traversing a multidimensional search space to find the structure representing the global minimum. This research reviews existing algorithms, including simulated annealing, basin hopping, and genetic algorithms, that rely on gradient techniques in moving solutions to their nearest local minimum. This research also introduces two novel algorithms that do not rely on gradient techniques. The first is an enhanced simulated annealing algorithm that performs searches for nonfragmented chemical structures. The second is a particle swarm optimization approach that has not previously been applied to this problem. |
