S2I2 Workshop: Electronic and vibrational structure and dynamics

University Of Florida, Gainesville FL

Investigators

Abstract

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 relatively small 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.