Density Functionals, Molecular Dynamics, and More

摘要: The Third Gordon Godfrey Workshop addresses the role of computational methods in understanding (and developing) new materials. There is no doubt that these methods, particularly use computer simulations, will play a very important developing our structures and properties molecules, clusters, bulk materials with complex structures. In present chapter, I shall focus on for calculating stable such systems, problems must be faced, ways overcoming them. show combination density functional molecular dynamics schemes provides powerful way structures, although it by means answer to all this area.