MolSSI’s Two-Phase Materials Science Workshop

MolSSI’s Materials Science Workshop, organized by Prof. Dominika Zgid at the University of Michigan, is intended to connect the materials science community and to identify and examine the specific initiatives that MolSSI can undertake that will be most beneficial. While the materials science community is very large and diverse, we will focus here on the part of the community where extensive interactions with the theoretical chemistry community are already either established or desired in the future. We will also have extensive discussions on how to “cast” our net wider and connect with other parts of this community.

This workshop will have two parts:

  1. The VIRTUAL portion will take place from March 7-11.  This first phase is intended to facilitate meeting with members of the community and start a discussion about building possible connections.
  2. The second IN-PERSON portion (envisioned for the end of 2022) will advance the discussion and establish explicit steps of how both MolSSI scientists and community members can work together.

The challenges that appeal both to the materials science and quantum chemistry community are the following:

  • Different bases (plane wave, atomic bases, finite element, numerical bases, LAPW)
  • Ease of development outside of established packages (periodic integrals)
  • Development of post-DFT approaches and computational affordability of post-DFT methods
  • Connections to HPC community
  • Availability of benchmarks both for DFT and post-DFT methods
  • Tools for machine learning
  • Collection of data (established vs new)

On-line workshop format: 5 days, 4 speakers per session, panel discussion to facilitate finding how MolSSI can contribute and be engaged with the community. This workshop should engage both materials scientists and quantum chemistry community members interested in working on solid state problems.

Confirmed Speakers

  • Lorenzo Machino
  • Volker Blum
  • Sandeep Sharma
  • Giulia Gali
  • Jeff Neaton
  • Eran Rabani
  • Vojtech Vlacek
  • Heather Kulik
  • Kieron Burke
  • Francesco Paesani
  • Robert DiStasio
  • Annabella Selioni
  • Tim Berkelbach
  • Andreas Grueneis
  • Patrick Rinke
  • Shiwei Zhang
  • Noa Marom
  • Tianyu Zhu

Registration for the Virtual Workshop is required via THIS LINK.

Questions about the workshop can be directed to Prof. Zgid.