Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session N60: Quantum Many-Body Systems and Methods I
11:30 AM–2:18 PM,
Wednesday, March 6, 2024
Room: 207AB
Sponsoring
Unit:
DCOMP
Chair: Chong Sun, Rice University
Abstract: N60.00007 : Towards High-Precision Heterogeneous Catalysis By Quantum Monte Carlo*
12:42 PM–12:54 PM
Presenter:
Roman Fanta
(SLAC National Accelerator Laboratory)
Authors:
Roman Fanta
(SLAC National Accelerator Laboratory)
Michal Bajdich
(SLAC National Accelerator Laboratory)
We deploy QMCPACK [J. Phys.: Condens. Matter 30, 195901 (2018)] on the NERSC Perlmutter machine and discuss the relative performance of the CPU and GPU implementation. We reproduced the CO*-Pt(111) puzzle and tested the size extrapolation scheme. Our main project is to assess the accuracy of the commonly utilized DFT methods for the (110) surface of RuO2, a well-known catalytic system for oxygen evolution reaction. Finally, we will discuss the challenges in the accurate prediction of catalytic properties such as reaction and formation energies, and general surface adsorption phenomena.
*We acknowledge the LDRD support by SLAC National Laboratory on High-Precision Heterogeneous Catalysis By Quantum Monte Carlo. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 using NERSC award ERCAP0024139.
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