MolSSI Workshop on Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory

Organizers: Volker Blum (Duke U.), Jianfeng Lu (Duke U.), Alvaro Vazquez-Mayagoitia (Argonne National Lab), Chao Yang (Lawrence Berkeley National Lab)

Location: Richmond, Virginia

Dates: 15-17 August, 2018

Workshop website:

The eigenvalue problem touches virtually every application of electronic structure theory to molecular or solid-state (materials) simulations.  For small problems, traditional O(N^3) eigenvalue solver libraries are often the most efficient solution to the eigenvalue problem, but for mid-to-very-large system sizes, several alternative solution strategies with lower scaling exponents eventually become the only viable options for practical simulations.

With this workshop, we hope to bring together the broader community of researchers with an interest in scalable solvers for electronic structure theory for exchange of ideas and discussions.  This will include:

  • Experts affiliated with different electronic structure codes from the quantum chemistry and computational materials science communities
  • Experts on solver libraries and strategies
  • Experts representing different, community-focused scientific software projects

In addition to the invited talks, the workshop will foster opportunities for in-depth interaction between all participants through a poster session early in the program (day 1) and through two dedicated “hands-on discussion” sessions.  In the hands-on discussions, participants will self-organize into smaller groups to address topics of mutual interest.  While some of the topics may be suggested by the organizers, others are expected to emerge organically from among the participants, ranging from small groups focused on trying out a specific software package, to discussion groups for strategic needs in a certain area, to implementation of a specific improvement in a software or code package emerging from discussion at the workshop.

A report on the workshop’s outcomes is here.