Paul Kent
Contact Details
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 socalled "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 manybody calculations of correlated electron systems such as the copperoxide 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 hightemperature cuprate superconductors. In 2009 I changed from a similar position at JICS/UT Knoxville to my current role.
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 and Google Scholar. The former is incomplete while the latter is generous.

“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. (2015).

“Tunable onedimensional 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.
Submitted (2015).

“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).

“Rashba effect in singlelayer 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).

“TwoDimensional, 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).

“Computational discovery of ferromagnetic semiconducting singlelayer CrSnTe3”. H. L. Zhuang, Y. Xie, P. R. C. Kent, and P. Ganesh.
Physical Review B 92 035407 (2015).

“Reactive Force Field Study of LiC 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 singlephase highentropy 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).
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 Wednesday 18 November 2015.