S2I2 Workshop: Electronic and vibrational structure and dynamics

研究的目的是收集来自研究界的信息，科学的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中进行计算的可靠方法。重点将放在满足实验对已知不确定性的可靠计算的需求，以及计算机硬件向更多计算核心而不是更快计算核心发展的最新趋势所迫使的软件开发的新特征。这项研究包括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社区的需要。最终目标是更精确地指定科学软件创新研究所（S2I2）的潜在价值和推荐功能，该研究的形式将采用研讨会的形式，参与者人数相对较少，为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，强相关系统等子领域的领导者。研讨会的成果将是一份报告，该报告将适用于美国国家科学基金会在创新机构征集设计中使用。它还将为任何打算为材料科学和工程社区提供软件支持的S2I2项目的潜在提议者提供一组需求。

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.