Paul Kent
Contact Details
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 socalled "first principles" methods.
Research interests are broadly focused on atomistic materials simulation. Ongoing research projects include:
 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 manybody calculations of correlated electron systems such as the copperoxide superconductors
 Reactive classical molecular dynamics
 Simulation methods for exploitation of Exascale supercomputers and emergent architectures
I direct the Center for Predictive Simulation of Functional Materials.
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 hightemperature cuprate superconductors. In 2009 I changed from a similar position at JICS/UT Knoxville to staff at ORNL.
Professional Service
 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 nonlithium 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.
Recent Publications
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 A67562008 , ORCID 0000000155394017 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.
Submitted (2017).

“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 firstprinciples investigation of betaLi3PS4”. 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 FirstPrinciples 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 sitespecific oxygen vacancies in a transitionmetaloxide superlattice”. J. A. Santana, R. Mishra, J. T. Krogel, A. Y. Borisevich, P. R. C. Kent, S. T. Pantelides and F. A. Reboredo.
Submitted (2016).

“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 orderdisorder and material properties at the singleatom level”. Y. Yang, ChienChun 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 quasi2D 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 PsiK mailing list. Please email for any additional information.
Current Postdocs
Previous Postdocs
Graphics from presentations and publications.
Full online text of my thesis, written in 1999. A postscript file (4.7MB,
gzipped) is available.
http://www.ornl.gov/~pk7/index.shtml
Comments, questions? Contact Paul Kent.Last updated Friday 3 February 2017.