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，埃默里大学的Joel Bowman和霍普学院的William Polik得到了美国国家科学基金会化学部的支持，隶属于网络基础设施和研究设施项目。该合作项目建立了一个开放壳层和电子激发态的电子结构和光谱学计算研究中心，该中心将(i)开发一个模型，使最先进的理论方法和软件的开发人员能够有效地将网络技术转移给未来的用户，这些用户的研究将通过使用新的计算工具得到加强；（ii）通过演示如何满足特定用户组的特定需求，作为大型计算中心的测试平台。为了实现这些目标，培训和最先进的计算资源将提供给不同的实验组，他们的研究涉及开壳和电子激发态，并将开发工具，以促进解释电子结构计算在实验相关的观察和成键范式方面。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，他们的高级计算需求目前还没有得到现有网络基础设施模型的解决，如通用实验室工作站或大型共享计算机设施。随着对开壳和电子激发态的进一步了解，新的理论方法将被开发和纳入，以及用实验观测值来解释计算结果的新方法。培训将包括使用新型远程学习工具、教程、手册和案例研究提供的入门和高级网络课程，以及一系列集中的现场和虚拟讲习班。一个量子化学概念流数字图书馆将被创建并通过网络传播。教师可以使用图书馆来准备从高中到研究生的课程。

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.