I am a distinguished research scientist at Oak Ridge National Laboratory (ORNL). ORNL Staff profile and contact details. LinkedIn Profile.
Research is focused on predicting and explaining the properties of materials using computer simulation. Over the last two decades, advances in simulation techniques coupled with increasing computer power have led to several methods able predict physical properties of real materials to a useful accuracy. Moreover, these methods use little or no experimental data, making them especially valuable for the study of new materials and devices. I specialise in the application and development of these so-called "first principles" methods.
Research interests are broadly focused on atomistic materials simulation. Ongoing research projects include:
I direct the Center for Predictive Simulation of Functional Materials. I also lead development of the QMCPACK application for exascale computing as part of the Exascale Computing Project. QMCPACK is a very high performance Quantum Monte Carlo code for computing the electronic structure of atoms, molecules and solids, including metals. QMCPACK is open source and available on GitHub.
- Quantum Monte Carlo for real materials
- Large length and timescale quantum molecular dynamics calculations
- Characterization, optimization, and design of nanoscale systems with desired properties
- Combined density functional and many-body calculations of correlated electron systems such as the copper-oxide superconductors
- Reactive classical molecular dynamics
- Simulation methods for exploitation of Exascale supercomputers and emergent architectures
I am a member of the Nanotheory Institute at the Center for Nanophase Materials Sciences (CNMS) and the Computational Chemical and Materials Science group in the Computational Science and Engineering Division.
I spent three years at NREL with Alex Zunger after completing my PhD with Richard Needs at the University of Cambridge. For several years I worked with Mark Jarrell at the University of Cincinnati working on high-temperature cuprate superconductors. In 2009 I transitioned from JICS/UT Knoxville to ORNL staff.
- ORNL Director’s Award for Outstanding Individual Accomplishment in Science and Technology, 2020.
- APS Fellowship, nominated by the Division of Computational Physics, 2017.
- ACM Gordon Bell Prize, 2008.
- Grant reviewer for US DOE and NSF
- Reviewer for APS, ACS, IOP, Elsevier, Springer Nature etc.
Recent Talks and Presentations
A complete list of presentations is given on a separate page.
- “Towards first-principles quantum Monte Carlo for quantum materials”, Invited talk for MRS Spring Meeting 2021, 18-23 April 2021.
- “Challenges for Quantum Monte Carlo for Materials”, Flatiron Institute Quantum Cafe Talk, 6 April 2021.
- “Supermaterials from supercomputers”, UMBC Department of Physics Colloquium, 31 March 2021.
- “QMCPACK's Exascale Performance Portability Strategies”, Contributed talk, APS March Meeting 2021, 15-19 March 2021.
- “Advances in Quantum Monte Carlo for Ground and Excited States”, Invited talk, Second Berkeley Excited States Conference (BESC 2021), 7-8 January 2021.
- “Grand challenges in computational materials science: Towards reliable predictions of quantum materials”, Computational Science Division seminar, Argonne National Laboratory, 14 December 2020.
I maintain a complete list of publications, with links to abstracts and online journals on a separate page. There is also a list of publications by subject and RSS feed. .
Alternative lists with citation information are at Thomson Reuters ResearcherID A-6756-2008 , ORCID 0000-0001-5539-4017 and Google Scholar. The latter is generous while the former are incomplete.
“Importance of nuclear quantum effects on aqueous electrolyte transport under confinement in Ti3C2 MXenes”. Kathik Ganeshan, Rabi Khanal, Mural Gopal Muraleedharan, Matti Hellstrom, Stephan Irle, Paul Kent, and Adri van Duin.
Journal of Chemical Theory and Computation 18 6920 (2022).
“A high-performance design for hierarchical parallelism in the QMCPACK Monte Carlo code”. Ye Luo, Peter Doak, and Paul Kent.
“Early application experiences on a modern GPU-accelerated Arm-based HPC platform”. Wael Elwasif, Sergei Bastrakov, Spencer H. Bryngelson, Michael Bussmann, Sunita Chandrasekaran, Florina Ciorba, M. A. Clark, Alexander Debus, William Godoy, Nick Hagerty, Jeff Hammond, David Hardy, J. Austin Harris, Oscar Hernandez, Balint Joo, Sebastian Keller, Paul Kent, Henry Le Berre, Damien Lebrun-Grandie, Elijah MacCarthy, Veronica G. Melesse Vergara, Bronson Messer, Ross Miller, Sarp Oral, Jean-Guillaume Piccinali, Anand Radhakrishnan, Osman Simsek, Filippo Spiga, Klaus Steiniger, Jan Stephan, John E. Stone, Christian Trott, Rene Widera, and Jeffrey Young.
“Novel boron nitride MXenes as promising energy storage materials”. Murali Gopal Muraleedharan and Paul R. C. Kent.
Nanoscale 14 9086 (2022).
“How water attacks MXene”. Tao Wu, Paul R. C. Kent, Yury Gogotsi, and De-en Jiang.
Chemistry of Materials 34 4975 (2022).
“Origin of metal-insulator transitions in correlated-perovskite metals”. Michael Bennett, Guoxiang Hu, Guangming Wang, Olle Heinonen, Paul Kent, Jaron Krogel, and Panchapakesan Ganesh.
Physical Review Research 4 L022005 (2022).
“Surrogate hessian accelerated structural optimization for stochastic electronic structure theories”. Juha Tiihonen, Paul R. C. Kent, and Jaron T. Krogel.
Journal of Chemical Physics 156 054104 (2022).
“OpenMP Application Experiences: Porting to Accelerated Nodes”. Seonmyeong Bak, Colleen Bertoni, Swen Boehm, Reuben Budiardja, Barbara Chapman, Johannes Doerfert, Chris Earl, Markus Eisenbach, Hal Finkel, Oscar Hernandez, Joseph Huber, Shintaro Iwasaki, Vivek Kale, Paul R. C. Kent, JaeHyuk Kwack, Meifeng Lin, Piotr Luszczek, Ye Luo, Buu Pham, Swaroop Pophale, Kiran Ravikumar, Vivek Sarkar, Thomas Scogland, Shilei Tian, and P.K. Yeung
Submitted to Parallel Computing (2021).
“Investigating the Accuracy of water models through the Van Hove Correlation Function”. Ray A. Matsumoto, Matthew W. Thompson, Van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Adri C. T. van Duin, Paul R. C. Kent, Stephan Irle, Takeshi Egami, Peter T. Cummings.
Journal of Chemical Theory and Computation 17 5992 (2021).
“Optimal Linear Water Density for Proton Transport in Tunnel Oxides”. Yangyunli Sun, Cheng Zhan, Paul Kent, and De-en Jiang.
Journal of Physical Chemistry C 125 11508 (2021).
Postdoctoral positions and job openings
Any available positions will be listed on the ORNL jobs site. Positions are often also advertised via the Psi-K mailing list. Please email for any additional information.
Graphics from presentations and publications.
- Weiwei Sun, now assistant professor at Southeast University, Nanjing.
- Yu Xie, now research professor at Jilin University.
- Houlong Zhuang, now assistant professor at Arizona State University.
- P. Ganesh, now ORNL staff.
Full online text of my thesis, written in 1999. A postscript file (4.7MB,
gzipped) is available.
Comments, questions? Contact Paul Kent.Last updated Friday 11 November 2022.