Pure and Hybrid Evolutionary Computing in Global Optimization of Chemical Structures: from Atoms and Molecules to Clusters and Crystals

摘要: The growth of evolutionary computing (EC) methods in the exploration complex potential energy landscapes atomic and molecular clusters, as well crystals over last decade or so is reviewed. trend indicates that pure hybrid techniques conjunction DFT has been emerging a powerful tool, although work on clusters rather limited far. Some attempts to solve atomic/molecular Schrodinger Equation (SE) directly by genetic algorithms (GA) are available literature. At Born-Oppenheimer level approximation GA-density appear be viable tool which could more extensively explored coming years, specially context designing molecules materials with targeted properties.