Upgrade of the Convex C-1 Minisupercomputer

随着程序的改进和计算机速度的提高，理论化学最近取得了成功，这就产生了对速度更快的机器的需求。有经验的用户希望解决与实验化学家越来越相关的越来越大的问题。同样，实验化学家看到这些结果，也被迫成为新的使用者。购买最先进的计算设备是现代化学系开展前沿研究的关键。华盛顿大学化学系将利用化学共享仪器计划的这一奖项来帮助升级现有的凸面微型超级计算机。升级后将加强的化学研究领域包括：1)有机和有机金属化合物及反应的从头算电子结构计算2)可调谐波包传播子3)广义波包动力学4)原子-非理想表面碰撞5)多原子小分子的光谱/动力学6)范德华团簇的量子模拟7)液体的经典/半经典模拟8)量子散射理论

The recent successes of theoretical chemistry with improved programs and faster computers have generated the need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computing equipment is essential to the modern chemistry department carrying out frontier research. The Department of Chemistry of the University of Washington will use this award from the Chemistry Shared Instrumentation Program to help upgrade an extant Convex minisupercomputer. Among the areas of chemical research that will be enhanced by the upgrade are the following: 1) Ab-initio electronic structure calculations of organic and organometallic compounds and reactions 2) The tuneable wavepacket propagator 3) Generalized wavepacket dynamics 4) Atom-imperfect surface collisions 5) Spectroscopy/dynamics of small polyatomic molecules 6) Quantum simulation of van der Waals clusters 7) Classical/semiclassical simulation of liquids 8) Quantum scattering theory