Multiobjective genetic algorithms for multiscaling excited state direct dynamics in photochemistry

This paper studies the effectiveness of multiobjective genetic and evolutionary algorithms in multiscaling excited state direct dynamics in photochemistry via rapid reparameterization of semiempirical methods. Using a very limited set of ab initio and experimental data, semiempirical parameters are reoptimized to provide globally accurate potential energy surfaces, thereby eliminating the need for fullfledged ab initio dynamics simulations, which are very expensive. Through reoptimization of the semiempirical methods, excited-state energetics are predicted accurately, while retaining accurate ground-state predictions. The results show that the multiobjective evolutionary algorithm consistently yields solutions that are significantly better--up to 230% lower error in the energy and 86.5% lower error in the energy-gradient--than those reported in the literature. Multiple high-quality parameter sets are obtained that are verified with quantum dynamical calculations, which show near-ideal...

• Type: Conference
• Year: 2006
• Where: GECCO
• Authors: Kumara Sastry, D. D. Johnson, Alexis L. Thompson, David E. Goldberg, Todd J. Martinez, Jeff Leiding, Jane Owens
• Keywords: Dynamics Simulations, Evolutionary Algorithms, GECCO 2006, Optimization, Semiempirical Methods