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.
A workshop was organized during the Summer of 2010 to bring together researchers who develop software to model and describe matter at the level of atoms and electrons interacting through the Coulomb forces. This community is broad and includes theoretical and computational chemists who focus on the quantum mechanical description of molecular interactions, as well as the materials scientists, physicists, and engineers who focus on describing extended systems. The software that supports these computations and simulations is complex because the underlying algorithms are and requires manipulation of large amounts of data and huge numbers of floating point operations. The required accuracy and detail needed to obtain results that can meaningfully be compared with experiment is high. The existing software has been developed by small research groups over 4 decades, since 1970, with early attempts before that. It always has challenged even the most powerful computers available at any time and requires very talented and dedicated individuals to write. The vision formulated in the workshop report is that in order to leverage the collaborative efforts and creativity of worldwide research teams, possible in the modern age of communication, a common foundation of tools and building blocks needs to be created. In such a framework it is possible for collaborative teams to quickly implement new ideas by assembling existing components in novel ways. Conversely, a framework makes it worthwhile and rewarding to build a new and better building block for the entire community to use. The common standards and tools also foster clear communication between members of interdisciplinary teams. In the fall of 2011 a group of leading method and software developers in this community got together and applied for an NSF conceptualization award to define the details of a software institute for sustained innovation to address precisely this issue of developing the standards and the framework to bind together and to enable the community.
