Paul R Kent

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Paul R Kent

Senior R&D Staff



University of Cambridge Ph.D. 1999 Physics
University of Bath B.Sc. 1996 Applied Physics

Research Synopsis

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My research is focused on predicting and explaining the properties of materials using computer simulation, chiefly using atomistic and quantum-mechanics based methods. These methods use little or no experimental data, making them especially valuable for the study of new materials and devices, and for computing properties that are particularly difficult or expensive to access experimentally. Materials and molecules of interest include all systems of energy relevance (batteries, supercapacitors, catalysis, superconductors, thermoelectrics, structural materials, photovoltaics...). Many of these system pose an acute challenge to established theory and simulation methods, greatly limiting our ability to predict and optimize their properties.


2017 APS Fellowship
2008 IEEE Gordon Bell Prize


1. Director, Center for Predictive Simulation of Functional Materials,
2. Principal investigator, Exascale Computing Project Applications Development Project for QMCPACK.
3. Co-Principal investigator on the FIRST Energy Frontier Research Center, focused on first principles calculations for supercapacitor and electrocatalysis systems.
4. Center for Nanophase Materials Sciences user and theme projects.

As part of the above projects I routinely develop and optimize codes and algorithms for the largest supercomputers. Tools and languages used include CUDA (GPUs), OpenMP, MPI, C++ and Fortran. I am one of the lead developers of QMCPACK . I have contributed code to the VASP density functional theory simulation package.


Facilities Used

Center for Nanophase Materials Sciences
Oak Ridge Leadership Computing Facility
Argonne Leadership Computing Facility

User Facility