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，埃默里大学的乔尔·鲍曼（Joel Bowman）和希望学院的威廉·波利克（William Polik College）得到了NSF化学部的支持，在Cyber​​infrasture和研究机构计划下。 这个协作项目为开放壳和电子激发物种的电子结构和光谱谱图建立了一个计算中心，该物种将（i）开发一个模型，用于从先进的理论方法和软件的开发者到潜在用户的有效网络技术转移的模型，这些模型将使用新颖的计算工具来增强其研究； （ii）通过证明如何解决专注的用户组的特定需求来解决大规模计算中心的测试台。 为了实现这些目标，将向各种实验组提供培训和最先进的计算资源，这些实验组涉及开放式和电子激发物种的研究，并将开发工具，以促进以实验相关的可观察结果和键合范式来促进电子结构计算的解释。 实验小组的反馈将指导该中心的发展。该项目将为各种研究人员和教育工作者提供服务，而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）目前尚未解决。 为了更加了解开放式和电子激发物种，将开发和融合新的理论方法，以及在实验性可观察的方面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，手册和案例研究以及一系列专注于现场和虚拟工作坊的入门和高级网络课程。 将通过网络创建和传播量子化学概念的流式数字库。教师可以使用图书馆来准备从高中到研究生学习等级的课程。