Strategies for the theoretical design of new materials in solid state physics and their applications

Abstract

Chemical engineering in material sciences is nowadays one of the most important challenges. It requires a combined application of experimental and theoretical methods. On one side, theoretical investigations may help in understanding chemical and physical phenomena. On the other side, calculations on compounds not yet synthesized but of potential technical interest, showing a combination of selected properties, are less expensive than experiments and may give hints on how to proceed further in the experimental work. It is necessary in this context to develop theories and mathematical algorithms to achieve the required goal. To perform calculations accurate enough for reliable conclusions, the most powerful computer systems available have to be used. It is the general opinion that development of massively parallel multiprocessor systems is the most promising way at present in the near future. As a consequence, users have to adjust their computer programs to the new architectures in order to use the complete capacity of the machines. In this work we demonstrate discuss different steps involved in the search of low-gap polymers with high nonlinear optical properties using efficiently adapted programs.