Purchase of a Computer Cluster for Computational Molecular and Materials Chemistry

购买用于计算分子和材料化学的计算机集群

• 批准号: 0443564
• 负责人: Thomas Orlando
• 金额: $ 22.5万
• 依托单位: Georgia Tech Research Corporation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-03-01 至 2008-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0443564&HistoricalAwards=false
• 关键词: Purchase; Computer; Cluster; Computational; Molecular

With support from the Chemistry Research Instrumentation and Facilities - Multiuser Instrument Acquisition (CRIF) Program, the School of Chemistry and Biochemistry at the Georgia Institute of Technology will purchase a computer cluster for computational molecular and materials chemistry. The research projects relate to:(i) new methods for chemical accuracy description of molecular structure; (ii) potential energy surfaces for bonded and nonbonded interactions; (iii) the role of nonequilibrium dynamics in materials science and chemical biology; (iv) the theoretical design of novel organic materials for electronics and photonics;(v) the cation-induced inhibition of excited-state intramolecular proton transfer to aid in the development of ratiometric cation sensors for multi-photon microscopy; and (vi) tunable photonic crystals based on conjugated materials and the effects of intermolecular interactions on two-photon absorption of conjugated molecules. In addition, faculty from a number of undergraduate institutions will have access to these resources. 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. These studies will have a significant impact in materials chemistry.

在化学研究仪器和设施-多用户仪器采购（CRIF）计划的支持下，格鲁吉亚理工学院的化学和生物化学学院将购买一个用于计算分子和材料化学的计算机集群。这些研究项目涉及：（一）分子结构化学精确描述的新方法;（二）键合和非键合相互作用的势能面;（三）非平衡动力学在材料科学和化学生物学中的作用;（四）用于电子学和光子学的新型有机材料的理论设计;（v）阳离子诱导的对激发态分子内质子转移的抑制，以帮助开发用于多光子显微镜的比率阳离子传感器;以及（vi）基于共轭材料的可调谐光子晶体和分子间相互作用对共轭分子双光子吸收的影响。 此外，来自一些本科院校的教师将有机会获得这些资源。 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。这样的“计算机网络”也可以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，并支持并行处理的最先进应用的研究。这些研究将对材料化学产生重大影响。