Columbians Get Supercomputer Time for Quantum Monte Carlo Calculations

Richard Friesner, David Reichman, and GSAS '19 graduate James Shee will be part of the Department of Energy's Office of Science 2024 INCITE program. 

November 13, 2023

Columbia theoretical chemists Richard Friesner and David Reichman, with GSAS '19 graduate James Shee (now at Rice University), received 700,000 Frontier node-hours at Oak Ridge National Laboratory's HPE-Cray EX supercomputer for their project, “AFQMC Beyond main group chemistry: Toward simulations of PSII and Nitrogenase.”  

The supercomputer access is provided by the Department of Energy’s Office of Science through its Innovative and Novel Computational Impact on Theory and Experiment, or INCITE, program.

Research Summary:    

Predictive calculations of systems governed by the laws of quantum mechanics represent a grand challenge in science. The project aims to deploy highly accurate quantum Monte Carlo calculations (outcome-predictions based on action) to study transition metal-containing molecular systems from first principles. This will produce thermochemical reference values to investigate the process of water splitting and nitrogen reduction.    

This proposal describes a set of calculations unprecedented in size and complexity, that would establish a quantum Monte Carlo formalism as a needed benchmark method for transition metal chemistry. A second goal hopes to simulate the conversion of water to oxygen with high efficiency using sunlight, a model for how solar energy can be harvested.

The project’s results will bring to fruition many technological breakthroughs to help many mechanical processes more sustainable and affect the daily lives of citizens.

Large, parallel GPU supercomputers of the exascale-class are necessary for these achievements to be possible.