SBIR Phase I: Personal Computer Based Integrated Software and Hardware for Ab Initio Molecular Modeling

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*** 9760095 Baker This Small Business Innovation Research Phase I project proposes to develop an integrated software-hardware system, based on high end microprocessors working in parallel, and running a state-of-the-art, fully parallel quantum chemistry program. It will offer supercomputer performance at a fraction of the cost. There is demand for a system, which would allow the accurate modeling of complex materials and chemical reactions, and would be affordable by a workgroup or a small department. None of the currently available hardware-software combinations satisfy this requirement. The system will run parallel implementations of the most important methods of ab initio quantum chemistry (including density functional methods), in particular geometry optimization. It will be coupled to a commercial modeling/visualization program running on the same machine. The proposed personal computer based software-hardware system should be of interest to chemical and pharmaceutical companies involved in drug and material design, university research departments and modeling groups, and will be affordable even by individual researchers and bench chemists. ***