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:
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 and Google Scholar. The former is incomplete while the latter is generous.
Graphics from presentations and publications.
“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.
Submitted to Physical Review B (2015).
“Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3”. H. L. Zhuang, Y. Xie, P. R. C. Kent, and P. Ganesh .
Physical Review B 92 035407 (2015).
“Reactive Force Field Study of Li-C Systems for Electrical Energy Storage”. M. Raju, P. Ganesh, P. R. C. Kent, A.C.T. van Duin.
Journal of Chemical Theory and Computation 11 2156 (2015).
“Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo”. J. A. Santana, J. T. Krogel, J. Kim, P. R.C. Kent, and F. A. Reboredo.
Journal of Chemical Physics 142 164705 (2015).
“Criteria for predicting the formation of single-phase high-entropy alloys”. C. M. Troparevsky, J. R. Morris, P. R. C. Kent, A. R. Lupini, and G. M. Stocks .
Physical Physical Review X 5 011041 (2015).
“A Novel and Functional Single-Layer Sheet of ZnSe”. J. Zhou, B. G. Sumpter, P. R. C. Kent, and J. S. Huang.
ACS Applied Materials & Interfaces 7 1458 (2015).
“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).
“Geochemical reaction mechanism discovery from molecular simulation”. A. G. Stack and P. R. C. Kent.
Environmental Chemistry 12 20 (2015).
“Binding and diffusion of lithium in graphite: quantum Monte Carlo benchmarks and validation of van der Waals density functional methods”. P. Ganesh, J. Kim, C. Park, M. Yoon, F. A. Reboredo, and P. R. C. Kent.
Journal of Chemical Theory and Computation 10 5318 (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.
Journal of Chemical Physics 141 164706 (2014).
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 6 July 2015.