QMCPACK Users Workshop 2023

Files for the QMCPACK Users Workshop 12-14 December 2023 held at Argonne National Laboratory.

Recordings of the presentations are on the QMCPACK YouTube channel and a dedicated playlist.

Day 1 Presentations

Workshop Introduction, Paul Kent (ORNL). Slides PDF. Recorded presentation on YouTube
"Fostering accuracy in modelling materials and molecular complexes with quantum Monte Carlo", Andrea Zen (Universita di Napoli, Italy). Recorded presentation on YouTube
"Recent past and near future of DMC calculations in real materials", Fernando Reboredo (ORNL). Recorded presentation on YouTube
"QMCPACK force calculations for effective potentials of dense hydrogen", David Ceperley (UIUC). Recorded presentation on YouTube
"Towards QMCPACK v4.0", Paul Kent (ORNL). Slides PDF. Recorded presentation on YouTube
"Driving the batched code with NEXUS", Jaron Krogel (ORNL). Slides PDF. Recorded presentation on YouTube
"CPU and GPU performance of the batched code", Ye Luo (ANL). Slides PDF. Recorded presentation on YouTube

"Accurate Electronic and Magnetic Properties of 2D Materials Using Quantum Monte Carlo Methods", Daniel Wines (NIST). Slides PDF. Recorded presentation on YouTube
"Spin Orbit Coupling in QMCPACK", Cody Melton (SNL). Slides PDF. Recorded presentation on YouTube
"Development of new correlation-consistent effective core potentials", Benjamin Kincade (NCSU). Slides PDF. Recorded presentation on YouTube
"Orbital Optimization", Joshua Townsend and Amanda Dumi (SNL). Slides PDF. Recorded presentation on YouTube
"Use of the surrogate Hessian method for geometry optimization", Jaron Krogel (ORNL). Slides PDF. Recorded presentation on YouTube
"Fermi surface calculation with QMCPACK", Jaron Krogel (ORNL). Slides PDF. Recorded presentation on YouTube

"Using Quantum Monte Carlo to understand hydrogen storage in metal decorated graphene", Yasmine Al-Hamadani (UCL). Recorded presentation on YouTube
"VMC Wave Function Optimization for Excited States in Molecules and Solids", Leon Otis (University Of Chicago). Recorded presentation on YouTube
"Force-free identification of minimum-energy pathways and transition states using quantum Monte Carlo methods", Gopal Iyer (Brown University). Recorded presentation on YouTube
"Modeling Correlated Two-Dimensional Magnets with QMC", Can Ataca (University of Maryland, Baltimore County). Recorded presentation on YouTube
"Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo", Gani Annaberdiyev (ORNL). Slides PDF. Recorded presentation on YouTube