Parallelization and Vectorization of Quantum Mechanical Programs in Solid State Physics

Knowledge of the structure and functionality of chemical systems does not only allow verification of physical and chemical mechanisms of model hypothesis but it also offers the possibility of designing new materials with improved properties. Quantum mechanical methods are the appropriate tool for performing theoretical investigations on the molecular level. Reliable calculations on complex chemical molecules and macromolecules require the usage of high-performance computers. The most promising development in the modem computer technology - the massive parallel multiprocessor systems - can be efficiently used to investigate the structure of large and complex chemical systems