Collaborative Research: Cyberinfrastructure and Research Facilities: Center for Studying Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species

合作研究：网络基础设施和研究设施：开壳和电子激发物种电子结构和光谱研究中心

• 批准号: 0625419
• 负责人: Anna Krylov
• 金额: --
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0625419&HistoricalAwards=false
• 关键词: Collaborative; Research; Cyberinfrastructure; Facilities; Center

Anna Krylov and Wee Ling Wong of the University of Southern California, Joel Bowman of Emory University, and William Polik of Hope College are supported by the NSF Division of Chemistry, under the Cyberinfrastructure and Research Facilities Program. This collaborative project establishes a center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species, which will (i) develop a model for efficient cyber-technology transfer from the developers of state-of-the-art theoretical methods and software to prospective users whose research will be enhanced by using novel computational tools; and (ii) serve as a testbed for larger scale computational centers by demonstrating how specific needs of a focused groups of users can be addressed. To achieve these goals, training and state-of-the-art computational resources will be provided to diverse experimental groups whose research involves open-shell and electronically excited species, and tools will be developed to facilitate the interpretation of electronic structure calculations in terms of experimentally relevant observables and bonding paradigms. Feedback from experimental groups will guide the center's developments.This project will serve a diverse community of researchers and educators whoseadvanced computational needs are not currently addressed by existing models of cyber infrastructure, such as general purpose lab workstations or large shared computer facilities. With a focus on greater understanding of open-shell and electronically excited species, new theoretical methodologies will be developed and incorporated, as well as new ways of interpretating calculational results in terms of experimental observables. Training will consist of introductory and advanced web courses delivered using novel distance-learning tools, tutorials, manuals, and case studies, as well as series of focused on-site and virtual workshops. A streaming digital library of quantum chemistry concepts will be created and disseminated through the Web. The library can be used by teachers in preparation of courses at levels ranging from high school to graduate studies.

南加州大学的 Anna Krylov 和 Wee Ling Wong、埃默里大学的 Joel Bowman 和希望学院的 William Polik 得到了 NSF 化学部网络基础设施和研究设施计划的支持。 该合作项目建立了一个开壳层和电子激发物种的电子结构和光谱计算研究中心，该中心将（i）开发一个来自最先进理论方法开发人员的高效网络技术转移模型向潜在用户提供的软件，他们的研究将通过使用新颖的计算工具得到加强； (ii) 通过展示如何满足重点用户群体的特定需求，作为更大规模计算中心的测试平台。 为了实现这些目标，将向其研究涉及开壳层和电子激发物种的不同实验小组提供培训和最先进的计算资源，并将开发工具以促进电子结构计算的解释实验相关的可观察量和结合范式。 实验小组的反馈将指导该中心的发展。该项目将为多元化的研究人员和教育工作者社区提供服务，现有的网络基础设施模型（例如通用实验室工作站或大型共享计算机设施）目前无法满足其高级计算需求。 重点是更好地了解开壳层和电子激发物质，将开发和采用新的理论方法，以及根据实验可观测值解释计算结果的新方法。 培训将包括使用新颖的远程学习工具、教程、手册和案例研究提供的介绍性和高级网络课程，以及一系列重点现场和虚拟研讨会。 将创建一个量子化学概念的流式数字图书馆并通过网络传播。教师可以使用该图书馆来准备从高中到研究生各级别的课程。