Theoretical Chemistry Computer Facility

在化学研究仪器和设施(CRIF)计划的支持下，华盛顿大学化学系将获得一个Linux计算机集群系统。该设备将加强以下领域的研究：a)有机和有机金属化合物及其反应的从头算和密度泛函电子结构计算；b)单分子磁体；c)确定凝聚相转变机制和速率的方法的开发和应用；d)与溶液中的化学事件有关的分子激发能流的理论和计算模拟；e)自由能差模拟的新的和最佳方法的开发和实施；f)化学反应瞬变中间体的计算研究。一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这种“计算机网络”还作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持对最先进的并行处理应用程序的研究。

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Washington will acquire a Linux computer cluster system. This equipment will enhance research in a number of areas including a) ab initio and density functional electronic structure calculations on organic and organometallic compounds and on their reactions; b) single molecule magnets; c) development and application of methods for determining the mechanism and rate of transitions in condensed phases; d) theoretical and computational modeling of molecular excitation energy flow associated with chemical events in solution; e) the development and implementation of new and optimal methods for simulation of free energy differences; and f) computational studies of transient intermediates of chemical reactions. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.