ELSI provides and enhances scalable, open-source software library solutions for electronic structure theory for simulations in materials science, condensed matter physics, chemistry, molecular biochemistry, and many other fields. ELSI focuses particularly on methods that solve or circumvent eigenvalue problems in the self-consistent field cycle of density-functional theory, the key bottleneck “cubic scaling wall” of electronic structure theory. In addition, the same infrastructure will help overcome other challenging eigenvalue problems as well.

We place particular emphasis on efficient support across platforms, from laptop-type computers all the way to the most efficient available massively parallel computers and new architectures (GPU and manycore processors).

The libraries supported and enhanced in ELSI are:

We expect that related strong libraries will be supported by ELSI in the future, providing electronic structure codes and users with a flexible, customizable choice of solutions for the central algebraic problems that are often the bottleneck of our simulations.

ELSI is an NSF SI2-SSI supported software infrastructure project. This web page is based upon work supported by the National Science Foundation under Grant Number 1450280. Any opinions, findings, and conclusions or recommendations expressed here are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.