Collaborative Research: SI2-SSI: A Linear Algebra Software Infrastructure for Sustained Innovation in Computational Chemistry and other Sciences

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Linear algebra is a branch of mathematics that provides the foundation for a significant fraction of computations in science and engineering. Historically, the importance of linear algebra is such that highly specialized codes written by computer scientists have been used by the community of scientific programmers as a vital part of their application programs. With the rapid changes in computer architecture during the last several years, it would seem that corresponding modifications in linear algebra routines would be warranted. However, such progress is not in evidence; the development of such routines has been just incremental, involving successive rewrites of routines that had their genesis in the last quarter of the last century. Correspondingly, there is somethingof a disconnect between the current `state-of-the-art' linear algebra libraries, modern computer architectures, and applications that utilize the libraries. The new project will create a new, vertically integrated framework and implementation that revisits every layer of software, from low-level kernels to higher level functionality. The vertical integration is completed with a new generation of software for computationalchemistry applications, guaranteeing that the developed software, to be freely available to the public, supports sustained innovation in that domain and other sciences. The development builds on the FLAME project, which has been funded by NSF and industry for more than a decade.