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

线性代数是数学的一个分支，它为科学和工程中的重要计算提供了基础。从历史上看，线性代数的重要性是这样的，计算机科学家编写的高度专业化的代码已经被科学程序员社区用作其应用程序的重要组成部分。 随着过去几年计算机体系结构的快速变化，似乎需要对线性代数例程进行相应的修改。然而，这样的进步并不明显;这些例程的开发只是渐进的，涉及到对上个世纪最后25年起源的例程的连续重写。 相应地，当前“最先进”的线性代数库、现代计算机体系结构和利用这些库的应用程序之间存在某种脱节。新项目将创建一个新的垂直集成框架和实现，重新访问软件的每一层，从低级别内核到更高级别的功能。 纵向一体化是通过新一代计算化学应用软件完成的，保证所开发的软件免费提供给公众，支持该领域和其他科学的持续创新。 该开发建立在FLAME项目的基础上，该项目已由NSF和工业界资助了十多年。

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.