PsiCon 2019 and Psi4Education Meetings — Emory

  • Francesco Evangelista
  • Tuesday, Oct 1, 2019
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Meeting Time and Location

The meeting will be held from 10am on Friday, November 15, until noon on Saturday, November 16 at Emory University. The meeting will take place in Atwood Hall room 360 of the Chemistry Department (1515 Dickey Dr. NE, Atlanta, GA 30322). Nearby hotels, and local travel information, is available here.

We are planning on providing coffee and a light breakfast on Friday and Saturday mornings. Participants are requested to register so that we can get a headcount for planning purposes.

An option is available to attend the meeting via Zoom. A zoom link will be sent to you a few days before the meeting.

Participating Institutions

  • Auburn University
  • Belhaven University
  • Bristol-Myers Squibb
  • Cal Poly San Luis Obispo 
  • Emory University
  • Franklin & Marshall College
  • Fritz Haber Institute
  • Georgia Institute of Technology
  • Georgia Southern University
  • Georgia State University
  • Hylleraas Centre for Quantum Molecular Sciences
  • Institute of Biophysics of the Czech Academy of Sciences
  • Khalifa University
  • McMaster University
  • Morehouse College
  • Open Force Field Initiative / MSKCC
  • OpenEye Scientific Software
  • Pontificia Universidad Católica de Chile
  • Purdue University
  • Universidad de Concepción
  • University of California, Berkeley
  • University of Georgia
  • University of Mississippi
  • University of Oxford
  • Virginia Tech

PsiCon 2019 Agenda

Thursday, November 14

TBD (Georgia Tech?)

Hacking session for core developers

Friday, November 15

Atwood 360, Department of Chemistry, Emory University

  • 9:30-10:00 - Light breakfast
  • 10:00-10:15 - Opening Comments - David Sherrill
  • 10:15-10:45 - Psi4: The Past - Justin Turney
  • 10:45-11:15 - Psi4: The Future - Lori Burns
  • 11:15-11:45 - The MolSSI QCArchive - Daniel Smith
  • 11:45-1:00 - Lunch (on your own)
  • 1:00-1:30 - Correlated Gradients and Hessians I: The Refactoring - Jonathon Misiewicz
  • 1:30-2:00 - Correlated Gradients and Hessians II: MP2 Hessians - Kirk Pearce
  • 2:00-2:20 - External potentials/multipoles - Andrew Simmonett
  • 2:20-2:40 - Empirical Dispersion Corrections for Symmetry-Adapted Perturbation Theory - Dominic Sirianni
  • 3:00-3:30 - Coffee Break
  • 3:30-4:30 - Lightning Talks
    1. Using xtensor in Psi4. Why, how, pains, and tribulations - Roberto Di Remigio
    2. Integration of SAPT-related methods in drug discovery - Dan Cheney
    3. Helpful Open-source Research TOol for N-electron systems (HORTON) - Paul Ayers
  • 4:30-5:00 - Discussion of future features of Psi4

Note: We have rooms Atwood 360 available for the symposium. Additional rooms will be availabe for breakout sessions.

Saturday, November 16

Atwood 360, Department of Chemistry, Emory University

  • 9:30-12:00 - Lightning Talks

    1. Status of Psi4Education, Defining Goals for the Future - Ashley McDonald
    2. ChemTools: Gaining Chemical Insight from Quantum Chemistry Calculations: Farnaz Heidar-Zadeh
    • JK Builds in Psi - Joseph O’Brien
    • SAPT-F12 - Monika Kodrycka
    • PYREX: A python toolkit for intrinsic reactivity analysis utilizing PSI4 - Wallace Derricotte
    • Tools and lessons from vibrational ROA investigations - Rollin King
    • Quantum chemistry in SPARC-X - Phanish Suryanarayana
    • Machine-Learning in Psi4 with Correlated Wavefunctions - Ben Peyton

  • 12:00-12:30 - Wrapup discussion

Talks/Lightning Talks (Time/Day TBD)

Psi4Education Agenda

Saturday, November 16

Location TBD, Department of Chemistry, Emory University

  • 9:30-9:45: Status of Psi4Education, Defining Goals for the Future - Ashley McDonald
  • 9:45-10:30: New lab presentations. These are presentations about labs that are currently under development. In the subsequent breakout sessions, you will choose one of these labs to help work on. If you have a lab or even just a lab idea to present, let me know and I will add you to the schedule.
    • How does the Hartree-Fock Procedure work? - Ashley McDonald
    • What thermodynamic quantities can be calculated from quantum chemistry calculations? - Ryan Fortenberry
  • 10:30-11:30: Breakout session 1
  • 11:30-1:30: Lunch (on your own)
  • 1:30-3:00: Breakout session 2
  • 3:00-3:15: Break
  • 3:15-3:30: Share out: Share progress from first two breakout sessions, reassign breakout groups as needed
  • 3:30-5:00: Breakout session 3

Sunday, November 16

Atwood 360, Department of Chemistry, Emory University

  • 9:30-9:45 am : How to build a binder image for a lab - Ashley McDonald
  • 9:45-11:00 am : Breakout session 4: Building binder images for all new labs
  • 11:00-11:30 am : Share out: Present completed new labs.
  • 11:30 am -12:00 pm: Planning/delegating work on additional labs
  • 12:00-1:00 pm: Update website
  • 1:00 pm: Meeting concludes

Talks and Report (not yet available)