COMPETENCE NETWORK FOR TECHNICAL, SCIENTIFIC HIGH PERFORMANCE COMPUTING IN BAVARIA
Field of work:KONWIHR Division North
Semiempirical CI program for very large systens
A custom-designed program will be developed and implemented to perform semiempirical molecular orbital (neglect of diatomic differential overlap, NDDO) Hartree-Fock (HF) and configuration interaction (CI) calculations on extremely large systems (5,000 to 50,000 atoms). The program and the algorithms used will be conceived and optimized for very high performance on massively parallel computers. The project will consist of two phases. In the first, standard techniques will be implemented appropriately for massively parallel execution and in the second, the program will be optimized both in terms of the quantum mechanical treatment and in terms of the HPC-performance. These tasks will be performed in close cooperation with the Chair for Applied Mathematics and the HPC-group of the RRZE.