Upgrade of the Convex C-1 Minisupercomputer

理论化学的最新成就与改进 程序和更快的计算机已经产生了对仍然 更快的机器 经验丰富的用户希望解决更大的， 越来越多与实验相关的更大问题 化学家 同样，实验化学家，看到这些 结果，被迫成为新用户。 收购 最先进的计算机设备对现代化的 化学系开展前沿研究。 华盛顿大学化学系 将使用化学共享仪器奖 程序，以帮助升级现存的凸迷你超级计算机。 在化学研究的领域中， 升级如下： 1)有机和无机化合物电子结构的从头计算 有机金属化合物和反应 2)可调谐波包传播器 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学/动力学 6)货车德瓦耳斯团簇的量子模拟 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