Jacob Clary

Research Activity per Year


Personal Profile


Jacob Clary joined NREL in May 2020 as a postdoctoral researcher in the Complex Systems Simulation and Optimization group in the Computational Science Center. His research focuses on using both density functional theory (DFT) and many-body “beyond-DFT” methods to predict materials thermochemical and optoelectronic properties and catalyst activity. He currently works on modeling electrocatalysts for the oxygen reduction reaction and CO2 reduction along with materials modeling using quantum computing.

He received his doctorate and master's degree in chemical engineering from the University of Colorado Boulder under the advisors Professor Charles Musgrave and Professor Alan Weimer.

Research Interests

Density functional theory 

High-fidelity many-body “beyond-DFT” methods (GW/RPA/BSE) 
Solid-state property prediction 
Surface chemistry modeling 
Data analytics 
High-performance computing  

Education/Academic Qualification

Bachelor, Chemical Engineering, Auburn University

PhD, Chemical Engineering, University of Colorado Boulder

Master, Chemical Engineering, University of Colorado Boulder


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