S2I2 Workshop: Electronic and vibrational structure and dynamics

研究的目的是从研究界收集信息，科学重点是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稳健方法。重点将是满足实验的需要，以可靠的计算与已知的不确定性和新兴的功能，迫使软件开发的最新趋势，在计算机硬件向更多的计算核心，而不是更快的。研究涉及评估和制定精确的要求，这样的软件必须满足，以满足材料科学和工程界的需要。最终目标是更精确地指定NSF计划征集10-551中提出的科学软件创新研究所（S2 I2）的潜在价值和推荐功能，研究的形式将是一个研讨会的形式，参与者人数相对较少，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。2研讨会的成果将是一份报告，适用于国家科学基金会设计创新机构的招标。它还将为S2 I2项目的任何潜在提案者提供一组要求，这些提案者打算支持材料科学和工程界的软件。

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.