MolSSI Workshop / ELSI Conference:

Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory

August 15-17, 2018
Richmond, Virginia

Overview · Important Dates · Invited Speakers · Program · Schedule · Registration · Location and Travel · Accommodation · Contact and Organizers


The eigenvalue problem touches virtually every application of electronic structure theory to molecular or solid-state (materials) simulations. For small problems, traditional O(N3) 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.

This workshop aims to bring together the broader community of researchers with an interest in scalable solvers for electronic structure theory for exchange of ideas and discussions – including, but not limited to:

  • 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.

The workshop will be held at The Graduate Richmond in the historic downtown area of Richmond, Virginia. Richmond is easy to reach by car, buses or trains, located about two hours south of Washington, DC.

Participants at the Byrd House at The Graduate Richmond

Thanks to all our speakers and participants for a fantastic conference!

Important Dates:

  • Registration deadline:  July 6, 2018
  • Welcome and first talk:  August 15, 2018 – 9 a.m.
  • Closing discussion and end of workshop:  August 17, 2018 – 4 p.m.

Invited Speakers:

  • Amartya Banerjee (Lawrence Berkeley National Laboratory, Berkeley, CA)
  • Christian Carbogno (Fritz Haber Institute of the Max Planck Society, Berlin, Germany)
  • Edmond Chow (Georgia Institute of Technology, Atlanta, GA)
  • Stefano de Gironcoli (SISSA, Trieste, Italy)
  • Bert de Jong (Lawrence Berkeley National Laboratory, Berkeley, CA)
  • Jack Deslippe (Lawrence Berkeley National Laboratory, Berkeley, CA)
  • Jean-Luc Fattebert (Oak Ridge National Laboratory, Oak Ridge, TN)
  • Hong Guo (McGill University, Montreal, Canada)
  • Teresa Head-Gordon (University of California at Berkeley, CA)
  • Ben Hourahine (University of Strathclyde, Glasgow)
  • William Huhn (Duke University, Durham, NC)
  • Toshiyuki Imamura (AICS, RIKEN, Japan)
  • Mathias Jaquelin (Lawrence Berkeley National Laboratory, Berkeley, CA)
  • Weile Jia (University of California, Berkeley, CA)
  • Murat Keçeli (Argonne National Laboratory, Argonne, IL)
  • Jeongnim Kim (Intel, Hillsboro, OR)
  • Bruno Lang (University of Wuppertal, Germany)
  • Yingzhou Li (Duke University, Durham, NC)
  • Piotr Luszczek (University of Tennessee, Knoxville, TN)
  • Ayako Nakata (National Institute for Materials Science, Japan)
  • Micael Oliveira (Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany)
  • Nick Papior (Technical University of Denmark, Kgs. Lyngby, Denmark)
  • Carolin Penke (Max Planck Institute for Dynamics of Complex Technical Systems, Magdeburg, Germany)
  • Eric Polizzi (University of Massachusetts, Amherst, MA)
  • Jack Poulson (Google, Mountain View, CA)
  • Nadezhda Reshetnikova (Intel, Hillsboro, OR)
  • Chris-Kriton Skylaris (University of Southampton, UK)
  • Victor Yu (Duke University, Durham, NC)
  • Yunkai Zhou (Southern Methodist University, Dallas TX)


Talks (Invited):  Invited talks will be 20 minutes long, followed by 5 minutes of discussion.

Posters (Contributed): A poster session will be held on the first evening of the workshop. Posters should have dimensions of 4 feet x 4 feet (122 cm x 122 cm) or less to fit on the provided poster boards.

Hands-On Discussions: Time will be reserved in the afternoons for Hands-On Discussions, providing dedicated time for the participants to split up into small groups to focus on topics of specific interest. Possible topics range from methodological improvements all the way to code development questions related to specific subgroups of participants and joint programming sessions.

Workshop booklet:  A booklet summarizing the workshop schedule and abstracts of the talks and posters may be downloaded here.


All events will take place on the third floor of The Graduate Richmond, and all times are given in local Richmond time (EDT, GMT-4).

Day 1 (Wed, August 15)

Time Speaker Event
8:00 – 9:00 Breakfast and Welcoming Remarks
9:00 – 9:25 Teresa Head-Gordon Reducing and Eliminating Self-Consistent Field Calculations in Classical and Ab Initio Simulations (slides)
9:25 – 9:50 Bert de Jong NWChemEx, Current State and Solver Needs (slides)
9:50 – 10:15 Stefano de Gironcoli Comparing Efficiency of Iterative Eigenvalue Solvers: The Quantum ESPRESSO Experience (slides)
10:15 – 10:50 Coffee Break
10:50 – 11:15 Victor Yu Recent Developments in the ELSI Infrastructure for Large-Scale Electronic Structure Theory (slides)
11:15 – 11:40 Micael Oliveira The CECAM Electronic Structure Library: Past, Present and Future (slides)
11:40 – 12:05 Ben Hourahine Experiences with Self-Consistent Tight Binding and ELSI (slides)
12:00 – 1:30 Lunch Off-Site
1:30 – 1:55 Bruno Lang Recent Algorithmic Developments in ELPA (slides)
1:55 – 2:20 Christian Carbogno Recent Advancements in the ELPA Library: Best Practices in Real Applications (slides)
2:20 – 2:45 Eric Polizzi FEAST v4.0 with Applications to Electronic Structure
2:45 – 3:10 Coffee Break
3:10 – 5:00 Hands-On Discussion
5:00 – 6:00 Break
6:00 – Poster Session

Day 2 (Thurs, August 16)

Time Speaker Event
8:00 – 9:00 Breakfast
9:00 – 9:25 Edmond Chow Exact Density Matrix Purification for Parallel Computations (slides)
9:25 – 9:50 Jack Deslippe Eigenvalue Problems in Many Body Perturbation Theory (slides)
9:50 – 10:15 Jack Poulson Equilibrating Alternating Methods for Low-Rank Approximations with Gaussian Priors via Conic Automorphisms (slides)
10:15 – 10:50 Coffee Break
10:50 – 11:15 Weile Jia Robust Determination of Chemical Potential in the Pole Expansion Method and Fast Time Dependent Density Functional Theory Calculations (slides)
11:15 – 11:40 Carolin Penke Opportunities for ELPA to Accelerate the Solution of the Bethe-Salpeter Eigenvalue Problem (slides)
11:40 – 12:05 Mathias Jaquelin Task-Based Left-Looking Selected Inversion Algorithm on Shared Memory Systems
12:00 – 1:30 Lunch Off-Site
1:30 – 1:55 Jeongnim Kim Empowering Domain- and Application-Specific Libraries on Intel Platforms
1:55 – 2:20 Nadezhda Reshetnikova Recent Development of Intel MKL Library
2:20 – 2:45 Piotr Luszczek Eigenvalue Solvers Considerations on Modern HPC Hardware Platforms (slides)
2:45 – 3:10 Hong Guo Computational Materials Science by RESCU – a KS-DFT Method for Solving Thousands of Atom
3:10 – 3:40 Coffee Break
3:40 – 5:30 Hands-On Discussion
5:30 – 6:00 Break
6:00 – Conference Dinner

Day 3 (Fri, August 17)

Time Speaker Event
8:00 – 9:00 Breakfast
9:00 – 9:25 Chris-Kriton Skylaris Electronic Energy Minimization Methods in the ONETEP Program (slides)
9:25 – 9:50 Amartya Banerjee Pushing the Envelope of Large Scale First Principles Simulations of Non-Insulating Systems (slides)
9:50 – 10:15 Jean-Luc Fattebert Finite Difference DFT Solver: Direct Functional Minimization with Eigensolver in Projected Subspace (slides)
10:15 – 10:50 Coffee Break
10:50 – 11:15 Murat Keceli SLEPc-SIPs: Massively Parallel Sparse Eigensolver for Electronic Structure Calculations (slides)
11:15 – 11:40 Yunkai Zhou Accelerating Eigenvalue Calculations: Shift-Without-Invert and Shift-with-Invert Techniques for Spectrum-Partition
11:40 – 12:05 Yingzhou Li Reverse Communication Interface for Iterative Eigensolvers in ELSI (slides)
12:00 – 1:30 Lunch Off-Site
1:30 – 1:55 Toshiyuki Imamura Development of a Dense Eigenvalue Solver for Exa-Scale Systems (slides)
1:55 – 2:20 Nick Papior Bigger and Better: Large Scale NEGF Calculations and Coupling DFT with TB (slides)
2:20 – 2:45 Ayako Nakata Eigenstate-Analysis using Sakurai-Sugiura Method with O(N)-DFT Code CONQUEST (slides)
2:45 – 3:10 William Huhn GPU-Accelerated Real Space Electronic Structure Theory on HPC Resources (slides)
3:10 – 3:40 Close


The workshop registration is now closed.

Location and Travel

The meeting will take place on the third floor of The Graduate Richmond in the historic downtown area of Richmond, Virginia.

Street Address
301 West Franklin Street
Richmond, VA 23220


Invited speakers should contact the organizers of the conference for more information.

Accepted participants (other than invited speakers) may book accommodations at The Graduate Richmond at a reduced rate using the reservation link.

Contact and Organizers

Please contact if you are interested in further information regarding the workshop.

The organizers of the workshop, in alphabetical order, are:

Volker Blum
Department of Mechanical Engineering and Materials Science
Duke University
Durham, NC 27708

William Huhn
Department of Mechanical Engineering and Materials Science
Duke University
Durham, NC 27708

Lin Lin
Department of Mathematics
University of California at Berkeley
Berkeley, CA 94720

Jianfeng Lu
Mathematics Department
Duke University
Durham, NC 27708

Álvaro Vázquez-Mayagoitia
Argonne Leadership Computing Facility
Argonne National Laboratory
Lemont, IL 60439

Chao Yang
Computational Research Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720

This workshop is supported by MolSSI and by the National Science Foundation through Grant Number 1450280 supporting ELSI, a Software Infrastructure for Sustained Innovation – Scientific Software Integration (SI2-SSI) software infrastructure project. 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.