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Anna Krylov和Wee Ling Wong，Emory大学的Joel Bowman，以及Hope College的William Polik，根据网络基础设施和研究设施计划，得到了NSF化学部的支持。这一合作项目建立了一个开放壳层和电子激发物种的电子结构和光谱的计算研究中心，该中心将(I)开发一个有效的网络技术转让模型，从最先进的理论方法和软件的开发者到潜在用户，他们的研究将通过使用新的计算工具得到加强；以及(Ii)通过展示如何解决重点用户群体的特定需求，作为更大规模计算中心的试验台。为实现这些目标，将向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，以促进根据实验相关的可观测数据和成键范例解释电子结构计算。来自实验小组的反馈将指导该中心的发展。该项目将服务于研究人员和教育工作者的多样化社区，他们的高级计算需求目前无法通过现有的网络基础设施模型来满足，如通用实验室工作站或大型共享计算机设施。随着对开壳层和电子激发物种的更好的理解，将开发和纳入新的理论方法，以及根据实验观察数据解释计算结果的新方法。培训将包括使用新的远程学习工具、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。将创建一个量子化学概念的流媒体数字图书馆，并通过网络传播。该图书馆可供教师在准备从高中到研究生的课程时使用。

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.