Genetic algorithm approach to global optimization of the full-dimensional potential energy surface for hydrogen atom at fcc-metal surfaces

Abstract We have developed a genetic algorithm approach for the parametrization of a multi-dimensional potential energy surface based on the analytical expression for energy derived from Effective Medium Theory by fitting it to DFT data. This approach yields consistent results for the H-atom interaction energy with a number of fcc -metal surfaces (Al, Ag, Au, Cu, Ni, Pd, Pt and Rh) and provides reasonable energy values for virtually any system geometry including various facets.