I am a research scientist at Oak Ridge National Laboratory (ORNL). ORNL Staff profile, 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.
- 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.
- “Ab initio Quantum Monte Carlo”, Invited Talk, Hands-on DFT and Beyond: High-Throughput Screening and Big-Data Analytics, Towards Exascale Computational Materials Science workshop, University of Barcelona, Barcelona, Spain. 26th August-6th September 2019. Adobe PDF [9MB].
- “Intercalation behavior of MXenes from ab initio molecular dynamics”, Contributed talk, APS March Meeting 2019, Boston, MA. March 2019.
- “Quantum Monte Carlo for Real Materials”, Invited Talk, International Summer Workshop 2018 on First-Principles Electronic Structure Calculations in ISSP (ISS2018), Tokyo, Japan. 11 July 2018. Adobe PDF [5MB].
- “Quantum Monte Carlo and Exascale Computing”, Invited Talk, Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany. 11 August 2017.
- “High-efficiency wavefunction updates for large scale Quantum Monte Carlo”, Invited Talk, Stochastic Methods in Electronic Structure Theory workshop, Telluride, CO. 17 July 2017.
- “Towards the prediction of new correlated materials”, Invited Talk, APS Physics Next, Long Island, NY. 15 May 2017.
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.
“Exascale Applications: Skin in the Game”. Francis Alexander, Ann Almgren, John Bell, Amitava Bhattacharjee, Jacqueline Chen, Phil Colella, David Daniel, Jack DeSlippe, Erik Draeger, Anshu Dubey, Thom Dunning, Thomas Evans, Ian Foster, Marianne Francois, Tim Germann, Mark Gordon, Salman Habib, Mahantesh Halappanavar, Steven Hamilton, William Hart, Zhenyu (Henry) Huang, Aimee Hungerford, Daniel Kasen, Paul R.C. Kent, Tzanio Kolev, Douglas B. Kothe, Andreas Kronfeld, Ye Luo, Paul Mackenzie, David McCallen, Bronson Messer, Sue Mniszewski, Chris Oehmen, Amedeo Perazzo, Danny Perez, David Richards, William J. Rider, Rob Rieben, Kenneth Roche, Andrew Siegel, Michael Sprague, Carl Steefel, Rick Stevens, Madhava Syamlal, Mark Taylor, John Turner, Jean-Luc Vay, Artur F. Voter, Theresa Windus, Katherine Yelick.
Submitted to Philosophical Transactions of the Royal Society A: Mathematical, Physical, and Engineering Sciences (2019).
“Metal-Insulator Transition Tuned by Oxygen Vacancy Migration across VO2-TiO2 interface”. Qiyang Lu, Changhee Sohn, Guoxiang Hu, Xiang Gao, Matthew F. Chisholm, Ilkka Kylänpää, Jaron T. Krogel, Paul R. C. Kent, Olle Heinonen, P. Ganesh and Ho Nyung Lee.
Submitted to Advanced Functional Materials (2019).
“Effects of Surface Terminations of 2D Bi2WO5 on the Photocatalytic Hydrogen Evolution from Water Splitting”. Sujuan Wu, Jianguo Sun, Qi Li, Zachary D. Hood, Shize Yang, Tongming Su, Rui Peng, Zili Wu, Weiwei Sun, Paul R. C. Kent, Bin Jiang, Matthew F. Chisholm.
Submitted to Advanced Materials (2019).
“Edge Segregated Polymorphism in 2D Molybdenum Carbide”. Xiaoxu Zhao, Weiwei Sun, Dechao Geng, Wei Fu, Jiadong Dan, Yu Xie, Paul RC Kent, Wu Zhou, Stephen J Pennycook, Kian Ping Loh.
Advanced Materials 31 1808343 (2019).
“Interfacial and electronic properties of heterostructures of MXene and graphene”. R. Li, W. Sun, C. Zhan, P. R. C. Kent, and D. Jiang.
Phys. Rev. B 99 085429 (2019).
“Computational Discovery and Design of MXenes for Energy Applications: Status, Successes and Opportunities”. C. Zhan, W. Sun, Y. Xie, D. Jiang, and P. R. C. Kent.
ACS Applied Materials & Interfaces 11 24885 (2019).
“Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO2”. P. Ganesh, F. Lechermann, I. Kylanpaa, J. T. Krogel, P. R. C. Kent, and O. Heinonen.
“Anomalous dielectric response at intermixed oxide heterointerfaces”. V. R. Cooper, H. L. Zhuang, L. Zhang, P. Ganesh, H. Xu, P. R. C. Kent.
“Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal”. I. Kylanpaa, Y. Luo, O. Heinonen, P. R. C. Kent, and J. T. Krogel.
Phys. Rev. B 99 075154 (2018).
“Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage”. CHeng Zhan, Weiwei Sun, Paul R. C. Kent, Michael Naguib, Yury Gogotsi, and De-en Jiang.
Journal of Physical Chemistry C 123 315 (2019).
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.
Full online text of my thesis, written in 1999. A postscript file (4.7MB,
gzipped) is available.
Comments, questions? Contact Paul Kent.Last updated Wednesday 18 September 2019.