Molecular simulations of crystal growth processes

Publisher Summary This chapter discusses the possibilities and limitations of the molecular simulation of crystal growth. The molecular simulation takes an intermediate position between theory and experiment. The ab initio quantum chemical calculations can be carried out for systems containing up to a few hundreds of electrons, and dynamical processes of up to nanoseconds. The crystal growth length and time scales can range from these atomic scales up to meters and days. For improvement of the specific crystal growth system, development of an accurate reproduction of the crystal growth system and then transfer of the physical properties of the real system to the simulation model can be done. This approach is referred to as the computer simulation. In order to develop a better theory and understanding, the development of a generic model keeps the essentials of the real system. The treatment of the model calculations as measurements can be done on a well-known material, to derive a theory which accurately reproduces the outcomes of these computer experiments.