High Performance Computing in Chemistry

Grotendorst J. (ed.)3-00-013618-5

Having in mind the wishes and requirements of the researchers in the NIC community and in the German chemical industry the most promising methodologies and quantum chemistry codes were chosen in order to push forward the development. The selected program packages TURBOMOLE, Quickstep, and MOLPRO cover complementary models and aspects of the whole range of quantum chemical methods. Within the project High Performance Computing in Chemistry (HPC-Chem) the functionality of these codes was extended, several important methods with linear scaling behavior with respect to the molecular size were developed and implemented, and last but not least the parallel scalability on modern supercomputers and cluster systems was substantially improved. In addition, for the treatment of solute-solvent interactions in quantum mechanical calculations the continuum model COSMO has been integrated into the aforementioned programs. This is of great relevance for the range of use since most practical problems are dealing with liquid phase chemistry.