Edited by Victor Yu

ELSI provides and enhances scalable, open-source software library solutions for electronic structure calculations in materials science, condensed matter physics, chemistry, molecular biochemistry, and many other fields. ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory. The ELSI infrastructure should also be useful for other challenging eigenvalue problems.

The eigensolvers and density matrix solvers supported in ELSI include:

The design of ELSI focues on portability from laptop-type computers all the way up to the most efficient massively parallel supercomputers and new architectures. Work is in progress to support additional solver libraries, providing electronic structure code developers and users with a flexible, customizable choice of solution for the central algebraic problems in large-scale electronic structure simulations.

The ELSI software is adopted by electronic structure code projects such as DFTB+, DGDFT, FHI-aims, and SIESTA.

ELSI is a Software Infrastructure for Sustained Innovation – Scientific Software Integration (SI2-SSI) software infrastructure project 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.