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

南加州大学的安娜·克雷洛夫和黄伟玲、埃默里大学的乔尔·鲍曼和霍普学院的威廉·波利克在网络基础设施和研究设施计划下得到了美国国家科学基金会化学部的支持。 这一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学计算研究中心，该中心将㈠开发一个模型，以便从最先进的理论方法和软件开发者向潜在用户进行有效的网络技术转让，通过使用新的计算工具，将加强用户的研究;以及（ii）通过演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试验平台。 为了实现这些目标，培训和国家的最先进的计算资源将提供给不同的实验组，其研究涉及开壳层和电子激发的物种，并将开发工具，以促进解释电子结构计算实验相关的观测值和键合范例。 来自实验组的反馈将指导中心的发展。该项目将服务于研究人员和教育工作者的多样化社区，这些研究人员和教育工作者的高级计算需求目前还没有被现有的网络基础设施模型所解决，例如通用实验室工作站或大型共享计算机设施。 重点是更好地理解开壳层和电子激发的物种，将开发和纳入新的理论方法，以及解释计算结果的实验观测值的新方法。 培训将包括利用新颖的远程学习工具、教程、手册和案例研究提供的入门和高级网络课程，以及一系列有重点的现场和虚拟讲习班。 一个量子化学概念的流式数字图书馆将通过网络创建和传播。教师可以利用图书馆准备从高中到研究生学习的课程。

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.