I am a research scientist at Oak Ridge National Laboratory (ORNL). Current contact details at ORNL.
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:
- 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
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.
- 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.
- “Li-ion energy storage of two-dimensional MXene transition metal carbides”, Invited talk A24.8, APS March Meeting 2014, Denver Colorado. Adobe PDF [12MB].
- “Binding and Diffusion of Li in Graphite: Quantum Monte Carlo Benchmarks and validation of Van der Waals DFT”, Contributed talk, APS March Meeting, March 2013, Baltimore, MD.
- “Quantum Monte Carlo for Materials”, Invited talk, 26th Annual CSP Workshop ("Recent Developments in Computer Simulation Studies in Condensed Matter Physics"), Athens, GA. February 2013.
- “Lithium ion batteries: from practice to theory”, Invited Joint Physics and Chemistry Seminar, Wake Forest University, Winston-Salem, NC. October 2012.
- “A Gentle Introduction to Electronic Structure Theory”, Invited talk, EFRC Summer School on Defects, Deformation and Damage in Structural Materials. June 2012. Knoxville TN. Adobe PDF [2MB].
- “Ab intio molecular dynamics of organic electrolytes, electrodes, and Li ion transport for battery applications”, Contributed talk, APS March Meeting, February 2012, Boston, MA.
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 and Google Scholar. The former is incomplete while the latter is generous.
Graphics from presentations and publications.
“Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries”. Y. Xie, Y. Dall'Agnese, M. Naguib, Y. Gogotsi, M. Barsoum, H. L. Zhuang, and P. R. C. Kent.
Accepted in ACS Nano (2014).
“A novel and functional single-layer sheet of ZnSe”. J. Zhou, J. Huang, P. R. C. Kent and B. G. Sumpter.
“Many-body ab-initio calculations of the oxygen vacancy in ZnO”. J. A. Santana, J. T. Krogel, J. Kim, P. R.C. Kent, and F. A. Reboredo.
“Understanding the interactions between oxygen vacancies at SrTiO3(001) surfaces”. H. L. Zhuang, P. Ganesh, V. R. Cooper, H. Xu, and P. R. C. Kent.
Physical Review B 90 064106 (2014).
“Reaction mechanism discovery from rare event theories in geochemistry”. A. G. Stack and P. R. C. Kent.
Accepted in Environmental Chemistry (2014).
“Successes and failures of DFT+U: the case of Mg doped LiCoO2”. J. A. Santana, J. Kim, P. R. C. Kent, and F. A. Reboredo.
“Theoretical predictions of freestanding honeycomb sheets of cadmium chalcogenides”. J. Zhou, J. Huang, B. G. Sumpter, P. R. C. Kent, Y. Xie, H. Terrones, and S. Smith.
Journal of Physical Chemistry C 118 16236 (2014).
“Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3”. Kateryna Foyevtsova, Jaron T. Krogel, Jeongnim Kim, P. R. C. Kent, Elbio Dagotto, and F. A. Reboredo.
Physical Review X 4 031003 (2014).
“Role of surface structure on Li-ion energy storage capacity of two-dimensional transition metal carbides”. Y. Xie, M. Naguib, V. N. Mochalin, M. W. Barsoum, Y. Gogotsi, X. Yu, K. Nam, X. Yang, A. I. Kolesnikov, and P. R. C. Kent.
Journal of the American Chemical Society 136 6385 (2014).
“Structures energetics and electronic properties of layered materials and nanotubes of cadmium chalcogenides ”. J. Zhou, J. Huang, B. G. Sumpter, P. R. C. Kent, H. Terrones, and S. Smith.
Journal of Physical Chemistry C 117 25817 (2013).
Full online text of my thesis, written in 1999. A postscript file (4.7MB,
gzipped) is available.
Comments, questions? Contact Paul Kent.Last updated Tuesday 26 August 2014.