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.
- 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 Materials Science group in the Computer Science and Mathematics 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 changed from a similar position at JICS/UT Knoxville to staff at ORNL.
- APS Division of Computational Physics (DCOMP) Member At Large
- Specialist Editor for Computer Physics Communications (Condensed Matter Physics)
- NERSC User Group Executive Committee (NUGEX) member
- Grant reviewer for US DOE and NSF
- Reviewer for APS, ACS, IOP, Nature Publishing Group etc.
Recent Talks and Presentations
A complete list of presentations is given on a separate page.
- “New applications of diffusion quantum monte carlo”, Invited talk, ES15 Electronic Structure Conference, Seattle, Washington. June 2015.
- “Energy storage properties of MXenes”, Invited talk, Beyond Lithium Ion VIII, Oak Ridge, Tennessee. June 2015.
- “Ab Initio Quantum Monte Carlo”, Seminar, University of Florida, March 2015.
- “MXenes: A new class of layered materials for energy storage”, Physics Seminar, University of Florida, March 2015.
- “Prediction and characterization of MXenes for non-lithium ion battery electrodes”, Contributed Talk, APS March Meeting 2015, San Antonio, Texas. March 2015.
- “Large Scale Ab Initio Quantum Monte Carlo”, Invited Talk, APS March Meeting 2015, San Antonio, Texas. March 2015.
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.
“Magnitude of pseudopotential localization errors in fixed node diffusion Quantum Monte Carlo”. J. T. Krogel and P. R. C. Kent.
“Improved Treatment of Exact Exchange in Quantum ESPRESSO”. T. Barnes, T. Kurth, P. Carrier, N. Wichmann, D. Prendergast, P. R. C. Kent and J. Deslippe.
Accepted in Computer Physics Communications (2017).
“Li ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of beta-Li3PS4”. G. Dathar, J. Balachandran, P. R. C. Kent, A. J. Rondinone, and P. Ganesh.
Journal of of Materials Chemistry A 5 1153 (2017).
“Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene”. X. Sang, Y. Xie, M. Lin, M. Alhabeb, K. L. Van Aken, Y. Gogotsi, P. R.C. Kent, K. Xiao, and R. R. Unocic.
ACS Nano 10 9193 (2016).
“Grain Boundary Stability and influence on Ionic Conductivity in a Disordered Perovskite - a First-Principles Investigation of Lithium Lanthanum Titanate”. K. Alexander, P. Ganesh, M. Chi, P. R. C. Kent, and B. Sumpter.
MRS Communications 6 455 (2016).
“Quantum Monte Carlo comes of age: Unraveling the role of site-specific oxygen vacancies in a transition-metal-oxide superlattice”. J. A. Santana, R. Mishra, J. T. Krogel, A. Y. Borisevich, P. R. C. Kent, S. T. Pantelides and F. A. Reboredo.
“Phase Stability of TiO2 Polymorphs from Diffusion Quantum Monte Carlo”. Y. Luo, A. Benali, L. Shulenburger, J. T. Krogel, O. Heinonen, and P. R. C. Kent.
New Journal of Physics 18 113049 (2016).
“Deciphering chemical order-disorder and material properties at the single-atom level”. Y. Yang, Chien-Chun Chen, M. C. Scott, C. Ophus, R. Xu, A. Pryor Jr, L. Wu, F. Sun, W. Theis, J. Zhou, M. Eisenbach, P. R. C. Kent, R. F. Sabirianov, H. Zeng, P. Ercius, and J. Miao.
Nature 542 75 (2017).
“Itinerant Antiferromagnetism in RuO2”. T. Berlijn, P. C. Snijders, O. Delaire, H.-D. Zhou, T. A. Maier, H.-B. Cao, S.-X. Chi, M. Matsuda, Y. Wang, M. R. Koehler, P. R. C. Kent, and H. H. Weitering.
Accepted in Physical Review Letters (2017).
“Competing antiferromagnetism in a quasi-2D itinerant ferromagnet: Fe3GeTe2”. J. Yi, H. Zhuang, Q. Zou, Z. Wu, G. Cao, S. Wang, S. Calder, P. R. C. Kent, D. Mandrus, and Z. Gai.
2D Materials 4 011005 (2016).
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 Friday 3 February 2017.