Quantum Monte Carlo and QMCPACK Virtual Summer School 2025
Starting Tuesday 1 July. Tuesdays and Thursdays beginning 1 July for 4 weeks.
11am Eastern Time / 8 am Pacific Time
1-2h lectures and hands-on examples, each day. Recordings promptly available.
Registration: https://forms.office.com/g/BtXLB1tQ3j
Registration deadline Thursday 12th June.
Quantum Monte Carlo (QMC) methods are among the most accurate electronic structure methods, providing an important computational tool for performing many-body calculations for systems ranging from weakly bound molecules to strongly correlated solids. QMC can be used to directly access many-body properties with benchmark high accuracy, to help validate more approximate electronic structure methods, and to provide reference data for machine-learning and artificial intelligence applications. Interest has increased rapidly due to improved capabilities, ease of use, robustness, and greater computer power. For challenging systems such as van der Waals heterostructures and strongly correlated materials, and for high accuracy molecular calculations, QMC methods are particularly suited.
This multi-week virtual school will provide an introduction to QMC, with hands-on examples for both molecular and solid-state systems. Practical examples will be given of recent published research calculations. The school is particularly suited to students, postdocs, staff and professors aiming to learn about and use these methods alongside quantum chemical and density functional theory-based approaches. The intended outcome is that attendees will be able to setup and run their own research calculations by the end of the school. Each day will consist of 1-2h of lectures and hands-on examples. Calculations will use QMCPACK, Quantum ESPRESSO, PySCF, and a VirtualBox-based virtual machine. Presentations will be given over Zoom, with support by Slack and mailing list. Recordings will be made available promptly so that anyone who cannot attend live can still fully participate. Monthly QMCPACK “office hours” will provide continued support afterwards.
Topics:
- Quantum Monte Carlo fundamentals
- Statistics
- Pseudopotentials
- Workflows
- Molecular calculations
- Solid-state calculations
- Real-world examples from recent research calculations
- Running efficiently on GPUs
- Geometry relaxation of molecules and solids with QMC
Organizers and speakers:
- Paul Kent (kentpr@ornl.gov, Oak Ridge National Laboratory)
- Lubos Mitas (North Carolina State University)
- Brenda Rubenstein (Brown University)
- Raymond Clay (Sandia National Laboratories)
- Amanda Dumi (Sandia National Laboratories)
- Jaron Krogel (Oak Ridge National Laboratory)
- Ye Luo (Argonne National Laboratory)
- Cody Melton (Sandia National Laboratories)
- Kayahan Saritas (Oak Ridge National Laboratory)
- Hyeondeok Shin (Argonne National Laboratory)
- Juha Tiihonen (Tampere University)
Registration: https://forms.office.com/g/BtXLB1tQ3j
Registration is ongoing, deadline 12 June. Please register today! Registration is required but there is no cost to register or participate.