Meeting Time and Location

This year’s meeting will be held in person at GT and virtually over Zoom. The program is shown below. Optional tutorials and breakout sessions will be held Friday afternoon. Registration is free.

Logistics

1. Main conference days Friday and Saturday will be centered at MoSE 3201A
2. Pre-conference hacking Tuesday through Thursday will be centered at MoSE 4202A
3. Some hotels of which the Georgia Tech Hotel and Conference Center and the Hilton Garden Inn Atlanta Midtown are the most convenient
4. The most convenient parking deck is W23. Enter campus at 10th St. and State St.

Participating Institutions

• Auburn University
• Banras Hindu University
• Convestro Deutschland AG
• Curtin University
• Emory University
• GT Scientific Software Engineering Center
• Georgia Institute of Technology
• IISER Thiruvanathapuran
• IIT Ropar
• Lawrence Berkeley National Lab
• Nicholaus Copernicus University
• Open Force Field Consortium
• University of Georgia
• University of Jordan
• University of Memphis
• University of North Carolina, Charlotte
• Virginia Tech

PsiCon 2023 Agenda

Friday, December 8, MoSE 3201A, Zoom

• 8:20–9:00 — registration/breakfast
• 8:45–9:00 — meeting open for login (ping @Philip Nelson on Psi4 slack for Zoom trouble)
• 9:00–9:10 — opening remarks, David Sherrill
• 9:10–9:40 — Lori Burns, Georgia Tech, 2023 Psi4 Ordnance Survey (slides)
• 9:40–9:58 — Josh Kretchmer, Georgia Tech, Real-Time Electronic Structure Methods for Spin Non-Collinear Systems
• 9:58–10:27 — Daniel Nascimento, Univ. of Memphis, Reduced-Cost TDDFT Approaches for Simulating Core-Level Spectra in Transition Metal Complexes
• 10:27–10:42 — break
• 10:42–11:12 — Francesco Evangelista, Emory, Recent Developments in Forte and Wick&d
• 11:12–11:30 — John Pederson, Georgia Tech, Leveraging Psi4 and Modular Software for DFT-based QM/MM Simulations
• 11:30–12:00 — David Sherrill, Georgia Tech, Strategic Goals for Psi4
• 12:00–1:00 — lunch, provided
• 1:00–1:30 — Justin Turney, Univ. of Georgia, Einsums: Updates and Usage
• 1:30–1:48 — David Williams-Young (Zoom), LBNL, GauXC: Reusable Software Solutions for High-Performance DFT Simulations
• 1:48–2:06 — Pavan Behara (Zoom), Univ. of California, Irvine, Impact of Psi4 and QC* ecosystem on OpenFF (slides)
• 2:06–2:21 — break
• 2:21–2:39 — Andy Jiang, Univ. of Georgia, Implementation of DLPNO-CCSD(T) in Psi4 (slides)
• 2:39–2:46 — Dave Brownell, Georgia Tech, Coding for Prototyping and Production (slides)
• 2:46–3:04 — Stephen Goodlett, Univ. of Georgia, MolSym: A Python Package for Handling Molecular Symmetry from Point Group Detection to SALCs Including Nonabelian Groups
• 3:04–3:10 — organize breakout sessions
• 3:10–3:20 — break
• 3:20–4:10 — Breakout Session I
• 4:10–4:20 — break
• 4:20–5:10 — Breakout Session II
• dinner, on your own. suggest Chattahoochee Food Works at 1235 Chattahoochee Ave NW

Saturday, December 9, MosE 3201A,

Zoom

• 8:30–9:00 — registration/breakfast
• 8:45–9:00 — meeting open for login (ping @Philip Nelson on Psi4 slack for Zoom trouble)
• 9:00–9:30 — David Poole, Georgia Tech, State of the JK Address — Coulomb and Exchange Matrix Construction in Psi4
• 9:30–9:37 — Victor Olet (Zoom), Curtin Univ., Elucidating Esterification Mechanisms with SAPT
• 9:37–9:44 — Konrad Patkowski, Auburn Univ, Updates on FISAPT in Psi4
• 9:44–10:02 — Bartosz Tyrcha, Nicolaus Copernicus Univ. in Torun, Interaction-Induced Properties of Weakly Bound Systems in the Framework of Symmetry-Adapted Perturbation Theory
• 10:02–10:09 — Jay Foley, Univ. of North Carolina, Charlotte, Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction (slides)
• 10:09–10:16 — Erica Mitchell, Univ. of Georgia, MP2-F12 using Einsums
• 10:16–10:31 — break
• 10:31–11:01 — Susi Lehtola (Zoom), Univ. of Helsinki, DFT and Libxc
• 11:01–11:08 — Philip Nelson, Georgia Tech, Pyvpt2: an Open-Source Package for Anharmonic Vibrational Analysis
• 11:08–11:15 — Nate Kitzmiller, Univ. of Georgia, The Concordant Mode Approach for Molecular Vibrations
• 11:33–12:00 — any further Lightning talks & discussion wrap-up