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. (Read more about my research).
Research interests are broadly focused on atomistic materials simulation. Ongoing research projects include:
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 my current role.
- 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 Petascale supercomputers and emergent architectures
- 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.
“Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces”. N. C. Osti, M. Naguib, A. Ostadhossein, Y. Xie, P. R.C. Kent, B. Dyatkin, G. Rother, W. T. Heller, A. C.T. van Duin, Y. Gogotsi, and E. Mamontov.
ACS Applied Materials & Interfaces 8 8859 (2016).
“Control of Electronic Properties of 2D Carbides (MXenes) by Manipulating their Transition Metal Layers”. B. Anasori, C. Shi, E. J. Moon, Y. Xie, C. A. Voigt, P. R. C. Kent, S. J. May, S. J. L. Billinge, M. W. Barsoum, and Y. Gogotsi.
Nanoscale Horizons 1 227 (2016).
“Nanoscale elastic changes in two-dimentional Ti3C2Tx (MXene) pseudocapacitive electrodes”. J. Come, Y. Xie, S. Jesse, S. V. Kalinin, P. R. C. Kent, and N. Balke
J. Come, Y. Xie, M. Naguib, S. Jesse, S. V. Kalinin, Y. Gogotsi, P. R. C. Kent, and N. Balke.
Advanced Energy Materials (2016).
“Ultrathin nanosheets of CrSiTe3: a semiconducting two-dimensional ferromagnetic material”. M. Lin, H. L. Zhuang, J. Yan, T. Z. Ward, A. A. Puretzky, C. M. Rouleau, Z. Gai, L. Liang, V. Meunier, B. Sumpter, P. Ganesh, P. R. C. Kent, D. B. Geohegan, D. G. Mandrus and K. Xiao.
Journal of Materials Chemistry C 4 315 (2016).
“Competitive Lithium Solvation of Linear and Cyclic Carbonates from Quantum Chemistry”. O. Borodin, M. Olguin, P. Ganesh, P. R. C. Kent, J. L. Allena, and W. A. Henderson.
Phys. Chem. Chem. Phys. 18 164 (2016).
“Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces”. H. L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh, and V. R. Cooper.
“Oxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory Calculations”. L. Zhang, B. Liu, H. Zhuang, P. R. C. Kent, V. R. Cooper. P. Ganesh, and H. Xu.
Computational Materials Science 118 309 (2016).
“Rashba effect in single-layer antimony telluroiodide SbTeI”. H. L. Zhuang, V. R. Cooper, H. Xu, P. Ganesh, R. G. Hennig, and P. R. C. Kent.
Physical Review B 92 115302 (2015).
“Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)”. B. Anasori, Y. Xie, M. Beidaghi, J. Lu, B. Hosler, L. Hultman, P. R. C. Kent, Y. Gogotsi and M. W. Barsoum.
ACS Nano 9 9427 (2015).
“Intrinsic low thermal conductivity in weakly ionic rocksalt structures”. Y. Zhang, J. Dong, P. R. C. Kent, J. Yang and C. Chen.
Physical Review B 92 020301(R) (2015).
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 Monday 25 April 2016.