Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session A61: Understanding Amorphous Matter Through Modeling and Simulation
8:00 AM–10:48 AM,
Monday, March 6, 2023
Room: Room 418
Sponsoring
Unit:
DCOMP
Chair: Robert Riggleman, University of Pennsylvania
Abstract: A61.00011 : PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF*
10:24 AM–10:36 AM
Presenter:
William A Wheeler
(University of Illinois at Urbana-Champai)
Author:
William A Wheeler
(University of Illinois at Urbana-Champai)
Tight integration with the PySCF [1, 2] environment allows for simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions. The all-Python code enables fast development of new techniques and flexible, complex workflows, such as the recent work from our group on QMC excited states.[3] Parallelization is implemented in a flexible way, so that the same code can be used on HPC or cloud resources; similarly, the same code runs with or without GPUs.
The code is freely available at https://github.com/WagnerGroup/pyqmc and on the Python Package Index (pip).
1. Q. Sun, et.al. (2018). WIREs Comput. Mol. Sci., 8: e1340. doi:10.1002/wcms.1340
2. Q. Sun, et. al. (2020). J. Chem. Phys., 153, 024109 (2020). doi:10.1063/5.0006074.
3. S. Pathak, B. Busemeyer, J. N. B. Rodrigues, and L. K. Wagner, J. Chem. Phys. 154, 034101 (2021); doi.org/10.1063/5.0030949
*This work is funded by the U.S. National Science Foundation via Award No. 1931258.
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