Paul Kent

Contact Details

Research

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.

Professional Service

• 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.

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 A-6756-2008 and Google Scholar. The former is incomplete while the latter is generous.

• “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. Submitted to Journal of Physical Chemistry (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. Accepted in Physical Review B (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. Submitted (2013).
• “Trustworthy predictions”. P. R. C. Kent. Nature 493 314 (2013).
• “Structure-activity relationship of Au-ZrO2 catalyst on formation of hydroxyl groups and its influence on CO oxidation”. C. J. Karwacki, P. Ganesh, P. R. C. Kent, W. O. Gordon, G. W. Peterson, J. J. Niu, and Y. Gogotsi. Journal of Materials Chemistry A 1 6051 (2013).
• “Spin resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons”. A. Lopez-Bezanilla, P. Ganesh, P. R. C. Kent, and B. G. Sumpter. Submitted (2013).
• “Solvent-type-dependent Crystalline Polymorphism of High Performance, Small Molecule Organic Semiconductor Thin Films Fabricated by Slow Solution Crystallization”. J. Chen, M. Shao, K. Xiao, A. J. Romdinone, Y. Loo, J. E. Anthony, P. R. C. Kent, B. G. Sumpter, and J. Huang. Submitted to JACS (2013).
• “Tuning from half-metallic to semiconducting behavior in SiC nanoribbons”. A. Lopez-Bezanilla, J. Huang, P. R. C. Kent, and B. G. Sumpter. Submitted (2013).

Older publications (79 listed)

Pictures

Thesis

Full online text of my thesis, written in 1999. A postscript file (4.7MB, gzipped) is available.

• Title page and Table of Contents
• Acknowledgements
• Conclusions