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Paul Kent

Contact Details

Research

Research is focused on predicting and explaining the properties of materials using computer simulation. In the last few years, 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).

Ongoing research projects include:

• Combined density functional and many-body calculations of copper-oxide superconductors
• Studies of dilute magnetic semiconductors for spintronics applications
• Design of new optoelectronic materials and nanostructured devices
• Wannier function calculation for projector augmented-wave density functional methods

Currently, I am a postdoc supervised by Thomas Schulthess at the Joint Institute of Computational Science at ORNL and Mark Jarrell at the University of Cincinnati. I am based in Cincinnati and regularly travel to ORNL as a result. I spent three years at NREL with Alex Zunger after completing my PhD with Richard Needs at the University of Cambridge.

Recent Talks and Presentations

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

• “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].
• “Combined LDA+DCA Calculations of Cuprate Superconductors”, 48th Sanibel Symposium, invited talk. Februrary 2008. St. Simons Island, GA.
• “Computational challenges in nanoscience: an ab initio perspective”, Invited talk, Scientific Impacts and Opportunities in Computing, January 2008, Maui, HI.
• “Productive Electronic Structure Calculations for Nanoscience on the Cray XT4”, Supercomputing 2007 (SC07)/HPC Nano 2007. November 2007, Reno NV.
• “Role of stoichiometry on the magnetic structure of FePt nanoparticles”, Contributed talk V14.3, APS March Meeting 2007, Denver, CO.

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.

• “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. Submitted to Physical Review B (2008).
• “Computational Challenges of Large-Scale Long-Time First-Principles Molecular Dynamics”. P. R. C. Kent. Journal of Physics: Conference Series 125 012058 (2008).
• “Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project”. Kenneth P. Esler, Jeongnim Kim, David M. Ceperley, Wirawan Purwanto, Eric J. Walter, Henry Krakauer, Shiwei Zhang, P. R. C. Kent, Richard G. Hennig, Cyrus Umrigar, Michal Bajdich, Jindrich Kolorenc, Lubos Mitas, Ashok Srinivasan. Journal of Physics: Conference Series 125 012057 (2008).
• “Charge-order fluctuations in one-dimensional silicides ”. Changgan Zeng, P. R. C. Kent, Tae-Hwan Kim, An-Ping Li, and Hanno H. Weitering. Nature Materials 7 539 (2008).
• “Neutral and charged excitations in carbon fullerenes from first-principles many-body theories”. Murilo L. Tiago, P.R.C. Kent, Randolph Q. Hood, and Fernando A. Reboredo. Journal of Chemical Physics 129 084311 (2008).
• “Density-density functionals and effective potentials in many-body electronic structure calculations”. F. A. Reboredo and P. R. C. Kent. Physical Review B 77 245110 (2008).
• “Charge density wave driven ferromagnetism in the Periodic Anderson Model”. M. A. Majidi, D. G. S. P. Doluweera, B. Moritz, P. R. C. Kent, J. Moreno, M. Jarrell. Submitted to Physical Review Letters (2007).
• “Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors ”. P. R. C. Kent, T. Saha-Dasgupta, O. Jepsen, O. K. Andersen, A. Macridin, T. A. Maier, M. Jarrell and T. C. Schulthess. Physical Review B 78 035132 (2008).

Older publications (42 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