Acquisition of Computing Instrumentation for Chemical Theoryand Experiment

获得最先进的计算设施对于化学家进行高水平的基础研究至关重要。现代计算机工作站为化学家提供了在一套分布式仪器上进行计算的手段，这些仪器功率高，相对便宜，易于维护。在适当的情况下，分布式计算模式与使用单个更大的计算机系统是竞争的。斯坦福大学化学系将利用化学仪器计划的这一奖项来帮助获得、操作和维护计算机工作站，这将增强系内个人用户的计算能力。此次收购将加强化学研究的领域包括：1)分子动力学计算机模拟2)无序凝聚中的激发和电子动力学物质系统3)表面现象的动力学4)远离平衡的化学反应5)金属蛋白活性中心的电子结构6)基本反应过程7)从头算量子化学。

Access to state-of-the-art computational facilities is crucial for chemists carrying out high-caliber basic research. Modern computer workstations offer chemists the means to carry out computing on a distributed set of instruments that are high powered, relatively inexpensive and easy to maintain. Under the right circumstances, the distributive mode of computing is competitive with the use of a single larger computer system. The Department of Chemistry at Stanford University will use this award from the Chemical Instrumentation Program to help acquire, operate and maintain computer workstations which will enhance the computational capabilities of individual users in the Department. The areas of chemical research that will be enhanced by the acquisition include the following: 1) Molecular dynamics computer simulations 2) Excitation and electron dynamics in disordered condensed matter systems 3) Kinetics of surface phenomena 4) Chemical reactions far from equilibrium 5) Electronic structure of metalloprotein active sites 6) Elementary reaction processes 7) Ab initio quantum chemistry.