MICCoM Workshop & Tutorials

The 2022 MICCoM workshop and hands-on tutorials will take place at Argonne National Laboratory, on October 13th-14th, 2022.

Download the flyer

The workshop will include lectures and hands-on exercises which apply cutting-edge algorithms to simulations of materials for energy and quantum information, utilizing codes developed by the Midwest Integrated Center for Computational Materials (MICCoM): first principles molecular dynamics (Qbox), many-body perturbation theory (WEST), free energy sampling methods (SSAGES), and spin coherence time calculations (PyCCE). In particular, the event will focus on how these codes may be used and coupled in order to compute properties of complex heterogeneous systems and how to validate experimental data.

Graduate students, postdocs, and researchers who are interested in participating are invited to submit their application before September 30th, 2022.

Agenda

Day 1: October 13, 2022
Finite temperature properties of materials and molecules
Introductory lectures and hands-on tutorials on Qbox, and SSAGES
Day 2: October 14, 2022
Computational spectroscopy
Introductory lectures and hands-on tutorials on WEST, and PyCCE

Please note that participants are expected to bring their own laptop. Argonne National Lab’s LCRC LCRC will provide access to computing clusters.


Instructors & Lecturers


  • Giulia Galli, University of Chicago & Argonne National Lab
  • Francois Gygi, University of California Davis
  • Marco Govoni, Argonne National Lab & University of Chicago
  • Yu Jin, University of Chicago
  • Elizabeth Lee, University of Chicago
  • Nikita Onizuk, University of Chicago
  • Christian Vorwerk, University of Chicago
  • Jonathan Whitmer, University of Notre Dame
  • Victor Yu, Argonne National Lab
  • Cunzhi Zhang, University of Chicago
  • Pablo Zubieta, University of Chicago

    • Organizer

  • Marco Govoni, Argonne National Lab & University of Chicago

    • Venue

    The event will be hosted at the Argonne National Laboratory
    Room 1501, Building 240, Argonne National Lab, Lemont, Illinois 60439


    Registration

    Registration is free. The event is sponsored by MICCoM, which is a computational materials science center funded by the U.S. Department of Energy.




    Accommodation

    Information about accommodation at Argonne National Lab and in the nearby area may be found here. Accommodation is not covered by the workshop.



    Transportation

    Directions about how to access the venue may be found here. As Argonne is a DOE National Laboratory, identification credentials are required to access the Laboratory, general rules and instructions about your visit may be found here.
    If you are affiliated with the University of Chicago, you have the following options for transportation:

    On Day1, October 13th, 2022


    Participants affiliated with the University of Chicago may use the Argonne/UChicago shuttle bus on Thursdays.
    Morning Route:
    Pickup 1: Corner of 58th Street and Ellis Avenue near the UChicago Bookstore at 7:15 am.
    Pickup 2: Walgreens Pharmacy on 55th Street and Lake Park Avenue at 7:20 am.
    Afternoon Route:
    Pickup: Building 240 (Argonne National Lab) at 5:30 pm.

    On Day 2, October 14th, 2022


    Participants affiliated with the University of Chicago may use a van reserved for the registrants of the event, which operates only on 10/14.
    Morning Route:
    Pickup: 5640 S Ellis Avenue, Chicago, 60637 (ERC Building/UChicago) at 7:20 am
    Afternoon Route:
    Pickup: Building 240 (Argonne National Lab) at 5:30 pm


    Please note that the cost of transportation to/from Argonne National Laboratory, other than the options listed above, is not covered.


    Food

    Breakfast, coffee breaks, and lunch boxes will be provided at the event at no cost to the attendees.



    Agenda

    Download the Program of the event (shown below).

    Day 1: Finite-Temperature Properties of Materials and Molecules

    Thursday, October 13th 2022

    Morning Session: Argonne National Laboratory, Building 240, Room 1501

    08:00 - 8:45

    Continental Breakfast (45 min)

    08:45 - 09:00

    Welcome Note and Introduction (45min)
    Giulia Galli

    09:00 - 10:00

    Lecture: First-Principles Molecular Dynamics (1h)
    Francois Gygi

    10:00 - 10:30

    Break (30 min)

    10:30 - 12:00

    Tutorial: First-Principles Molecular Dynamics with Qbox (1h30min)
    Francois Gygi

    12:00 - 12:30

    Break (30 min)
    Group Picture

    Afternoon Session: Argonne National Laboratory, Building 240, Room 1501

    12:30 - 01:30

    Working Lunch
    Lecture: Advanced Sampling Techniques (1h)
    Jonathan Whitmer

    01:30 - 03:00

    Tutorial: Free-energy Calculations of Defects with the Qbox-SSAGES Coupling (1h30min)
    Elizabeth Lee & Cunzhi Zhang

    03:00 - 03:30

    Coffee Break (30min)

    03:30 - 05:00

    Tutorial: Free-energy Calculations with pySAGES (1h30min)
    Pablo Zubieta

    Day 2: Computational Spectroscopy

    Friday, October 14th 2022

    Morning Session: Argonne National Laboratory, Building 240, Room 1501

    8:00 - 9:00

    Continental Breakfast (1h)

    09:00 - 10:00

    Lecture: Computational Spectroscopy (1h)
    Giulia Galli

    10:00 - 10:30

    Break (30 min)

    10:30 - 12:00

    Tutorial: Photoemission Spectra with WEST (1h30min)
    Marco Govoni & Victor Yu

    12:00 - 12:30

    Break (30 min)

    Afternoon Session: Argonne National Laboratory, Building 240, Room 1501

    12:30 - 01:30

    Working Lunch
    Lecture: Simulation of Photoluminescence Spectra (1h)
    Yu Jin

    01:30 - 03:00

    Tutorial: Quantum Defect Embedding Theory (1h30min)
    Christian Vorwerk & Marco Govoni

    03:00 - 03:30

    Coffee Break (30min)

    03:30 - 05:00

    Tutorial: Spin Coherence with pyCCE (1h30min)
    Nikita Onizuk

    Resources

    Connecting to LCRC

    Instructions on how to connect to LCRC resources can be found here.

    Wi-Fi Instructions for Attendees


    Pictures

    Day 1

    Day 2

    Application

    Applications deadline is September 30, 2022. We no longer accept applications.

    Registration is free. The event is sponsored by MICCoM, which is a ccomputational materials science center funded by the U.S. Department of Energy.