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

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.

Recent Talks and Presentations

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

• “Molecular dynamics simulations of water on titanium oxide”, Contributed talk. MRS Spring Meeting April 2009, San Francisco, CA.
• “Bethe-Salpeter and Quantum Monte Carlo Calculations of the Optical Properties of Carbon Fullerenes”, Invited talk, Second International Workshop and Symposium on Correlated Electrons in Matter, April 2009, Gatlinburg, TN.
• “Nanoscale phase stability reversals in titanium oxide polymorphs”, Contributed talk A26.6, APS March Meeting 2009, Pittsburg, PA.
• “Atomistic Materials Science on the Cray XT”, Invited talk, Cray Technical Workshop North America, February 2009, Charleston, SC.
• “Challenges of Large-Scale Long-Time First Principles Molecular Dynamics”, Invited talk, SciDAC 2008 Meeting, July 2008, Seattle, WA.
• “Excitations in Carbon Fullerenes calculated by GW Bethe Salpeter and Quantum Monte Carlo”, Contributed talk B31.3, APS March Meeting 2008, New Orleans, LA. Adobe PDF [2MB].

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.

• “Structure of YSi2 nanowires from scanning tunneling spectroscopy and first-principles”. V. Iancu, P. R. C. Kent, C. G. Zeng, H. H. Weitering. Submitted to Applied Physics Letters (2009).
• “Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study”. Y. Zhang, X. Ke, C. Chen, J. Yang, and P. R. C. Kent. Accepted in Physical Review B (2009).
• “A fast and efficient algorithm for Slater determinant updates in Quantum Monte Carlo simulations”. Phani K. V. V. Nukala and P. R. C. Kent. J. Chem. Phys. 130 204105 (2009).
• “Hydrogen bonds and vibrations of water on (110) rutile”. N. Kumar, S. Neogi, P. R. C. Kent, A. V. Bandura, J. D. Kubicki, D. J. Wesolowski, D. Cole, J. O. Sofo. Accepted in Journal of Physical Chemistry C 113 (2009).
• “The origin of nanoscale phase stability reversals in titanium oxide polymorphs”. D. R. Hummer, J. D. Kubicki, P. R. C. Kent, J. E. Post, P. J. Heaney. Journal of Physical Chemistry C 113 4240 (2009).
• “Self-healing diffusion quantum Monte Carlo algorithms: direct reduction of the fermion sign error in electronic structure calculations”. F. A. Reboredo, R. Q. Hood, and P. R. C. Kent. Physical Review B 79 195117 (2009).
• “New algorithm to enable 400+ TFlop/s sustained performance in simulations of disorder effects in high-Tc superconductors”. G. Alvarez, M. S. Summers, D. E. Maxwell, M. Eisenbach, J. S. Meredith, J. M. Larkin, J. Levesque, T. A. Maier, P. R. C. Kent, E. F. D'Azevedo, and T. C. Schulthess. Proceedings of the 2008 ACM/IEEE conference on Supercomputing (2008).
• “Computational Challenges of Large-Scale Long-Time First-Principles Molecular Dynamics”. P. R. C. Kent. Journal of Physics: Conference Series 125 012058 (2008).

Older publications (48 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