Theoretical Chemistry Computer Facility

理论化学计算机设备

• 批准号: 0342956
• 负责人: Paul Hopkins
• 金额: $ 27.16万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-03-15 至 2008-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0342956&HistoricalAwards=false
• 关键词: Theoretical; Chemistry; Computer; Facility

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.

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购买一套Linux计算机集群系统。该设备将加强许多领域的研究，包括：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) 与溶液中化学事件相关的分子激发能量流的理论和计算模型； e) 开发和实施模拟自由能差异的新的最佳方法； f) 化学反应瞬态中间体的计算研究。 快速、现代化的计算机工作站集群对于满足活跃研究部门的计算需求至关重要。这样的“计算机网络”还充当新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，并支持并行处理的最先进应用的研究。