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

* 9760095贝克 这个小企业创新研究第一阶段项目提出开发一个集成的软件-硬件系统，该系统基于并行工作的高端微处理器，并运行最先进的完全并行量子化学程序。 它将以一小部分成本提供超级计算机的性能。有一个系统的需求，这将允许复杂的材料和化学反应的准确建模，并将是负担得起的一个实验室或一个小部门。 目前可用的硬件-软件组合都不能满足这一要求。 该系统将运行并行实施的从头算量子化学（包括密度泛函方法），特别是几何优化的最重要的方法。 它将与在同一台机器上运行的商业建模/可视化程序相耦合。 建议的个人计算机为基础的软件-硬件系统应该感兴趣的化学和制药公司参与药物和材料的设计，大学的研究部门和建模组，将负担得起，甚至由个人研究人员和实验室化学家。 ***

*** 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. ***