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.
- 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.
- “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.
- “Towards first principles models of the solid electrolyte interface for energy storage systems”, Invited talk, Molecular Foundry, Lawrence Berkeley National Laboratory (LBL). January 2012.
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.
“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.
“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.
“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).
“Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals”. A. A. Lubimtsev, P. R. C. Kent, B. G. Sumpter, and P. Ganesh.
Journal of Materials Chemistry A 1 14951 (2013).
“Single-site and monolayer surface hydration energy of anatase and rutile nanoparticles using density functional theory”. D. R. Hummer, J. D. Kubicki, P. R. C. Kent, P. J. Heaney.
Journal of Physical Chemistry C 117 26084 (2013).
“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.
“Hydrophobicity and water dissociation on an oxide surface driven by very strong hydrogen bonds”. H. Wang, M. J. DelloStritto, N. Kumar, A. I. Kolesnikov, P. R. C. Kent, J. D. Kubicki, D. J. Wesolowski, J. O. Sofo.
“Modeling water adsorption on rutile (110) using van der Waals density functional and DFT+U methods”. N. Kumar, P. R. C. Kent, D. J. Wesolowski, and J. D. Kubicki.
Journal of Physical Chemistry C 117 23638 (2013).
“Hybrid density functional study of structural and electronic properties of functionalized Ti(n+1)X(n) (X=C,N) monolayers”. Yu Xie and P. R. C. Kent.
Physical Review B 87 235441 (2013).
“Polaronic transport and current blockades in epitaxial silicide nanowires and nanowire arrays”. V. Iancu, X.-G. Zhang, T.-H. Kim, L.D. Menard, P.R.C. Kent, M. E. Woodson, J. M. Ramsey, A.-P. Li, and H. H. Weitering.
Nano Letters 13 3684 (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 Wednesday 26 February 2014.