S2I2 Workshop: Electronic and vibrational structure and dynamics

研究的目的是从研究界收集信息，科学上侧重于在分子和扩展系统的电子结构和动力学的一般领域进行计算的可靠方法。重点是满足实验对已知不确定性的可靠计算的需要，以及计算机硬件的最新趋势迫使软件开发朝着更多计算核心而不是更快的计算核心发展的新特点。研究涉及评估和制定这些软件必须满足的精确要求，以满足材料科学和工程界的需求。最终目标是更准确地说明科学软件创新研究所(S2I2)的潜在价值和推荐的特征，这种类型的研究将以研讨会的形式进行，参与者相对较少，25至30人，他们是电子结构、电子散射、分子动力学、量子分子动力学、凝聚态物质、强关联系统等子领域的领导者。研讨会的产品将是一份适合国家科学基金会用于创新机构征集设计的报告。它还将为任何一组打算支持材料科学和工程界软件的S2I2项目的潜在提出者提供一套要求。

The objective of research is to gather information from the research community with scientific focus on robust methods for carrying out computations in the general area of electronic structure and dynamics in molecular and extended systems. The emphasis will be on meeting the need from experiments for trustworthy computations with known uncertainty and on emerging features of software development forced by the latest trends in computer hardware towards more compute cores rather than faster ones.The research involves assessing and formulating the precise requirements that such software must satisfy to meet the need of the materials science and engineering community. The ultimate goal is to more precisely specify the potential value and recommended features of a Scientific Software Innovation Institute (S2I2) of the type proposed in NSF Program Solicitation 10-551, The format of the research will be in the form of a workshop with a relativelysmall number of participants, 25 to 30, who are leaders in the subfields of electronic structure, electron scattering, molecular dynamics, quantum molecular dynamics, condensed matter, strongly correlated systems, etc.The product from the Workshop will be a report that is suitable for use by the National Science Foundation in the design of the solicitations for Innovation Institutes. It will also provide a set of requirements for any group of potential proposers of S2I2 projects that intend to support software for the materials science and engineering community.