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.

Recent Talks and Presentations

A complete list of presentations is given on a separate page.

• “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.
• “Towards ab initio models of the solid electrolyte interface and improved accuracy for energy related materials”, Invited talk, Frontiers of Materials Seminar, Pacific Northwest National Laboratory (PNNL). December 2011.
• “Lithium Ion Batteries: Challenges and opportunities for first principles simulation”, Invited talk, University of Nevada, Las Vegas. November 2011.
• “Challenges of first principles calculations for Lithium-Ion Batteries and Structural Materials”, Invited talk, SciDAC 2011 Meeting, July 2011, Denver, CO.
• “Properties of Liquid Electrolytes for Li-ion Battery Applications from First Principles Molecular Dynamics ”, Contributed talk, MRS Spring Meeting 2011, San Francisco, CA. Adobe PDF [5MB].

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.

• “Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanowires”. M. Matanovic, P. R. C. Kent, F. H. Garzon, N. J. Henson. Submitted to Journal of Physical Chemistry C (2012).
• “Dynamic load balancing for petascale quantum monte carlo applications: The alias method”. C. D. Sudheer, S. Krishnan, A. Srinivasan, and P. R. C. Kent. Submitted to Computer Physics Communications (2012).
• “Solid electrolyte interphase formation and electrolyte reduction at Li-ion battery graphite anodes: a first-principles molecular dynamics study”. P. Ganesh, P. R. C. Kent, and D. Jiang. Submitted to Journal of Physical Chemistry Letters (2012).
• “Diffusion Quantum Monte Carlo study of the equation of state and point defects in aluminium”. R. Q. Hood, P. R. C. Kent, and F. A. Reboredo. Physical Review B 85 134109 (2012).
• “Comment on "Structure and dynamics of liquid water on rutile TiO2 (110)"”. D. J. Wesolowski, J. O. Sofo, A. V. Bandura, Z. Zhang, E. Mamontov, M. Predota, N. Kumar, J. D. Kubicki, P. R. C. Kent, L. Vlcek, M. L. Machesky, P. A. Fenter, P. T. Cummings, L. M. Anovitz, A. Skelton, J. Rosenqvist. Physical Review B 86 167401 (2012).
• “Detection of hydrogen using graphene”. R. C. Ehemann, J. Dadras, P. R. C. Kent, and P. S. Krstic. Nanoscale Research Letters 7 198 (2012).
• “Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory”. H. Zhou, P. Ganesh, V. Presser, M. C. F. Wander, P. Fenter, P. R. C. Kent, D. Jiang, A. Chialvo, J. McDonough, K. Shuford, and Y. Gogotsi. Physical Review B 85 035406 (2012).
• “The role of polytetrahedral structures in the elongation and rupture of gold nanowires”. C. Iacovella, W. French, B. G. Cook, P. R. C. Kent and P. T. Cummings. ACS Nano 5 10065 (2011).

Older publications (69 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