Paul Kent

Contact Details

I am a research scientist at Oak Ridge National Laboratory (ORNL). ORNL Staff profile, contact details. LinkedIn Profile.

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.

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 Exascale supercomputers and emergent architectures

I direct the Center for Predictive Simulation of Functional Materials. I also lead development of the QMCPACK application for exascale computing as part of the Exascale Computing Project. QMCPACK is a very high performance Quantum Monte Carlo code for computing the electronic structure of atoms, molecules and solids, including metals. QMCPACK is open source and available on GitHub.

I am a member of the Nanotheory Institute at the Center for Nanophase Materials Sciences (CNMS) and the Computational Chemical and Materials Science group in the Computational Science and Engineering 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 transitioned from JICS /UT Knoxville to ORNL staff.

Professional Service

Grant reviewer for US DOE and NSF
Reviewer for APS, ACS, IOP, Elsevier, Springer Nature etc.

Recent Talks and Presentations

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

“Quantum Monte Carlo for Real Materials”, Invited Talk, International Summer Workshop 2018 on First-Principles Electronic Structure Calculations in ISSP (ISS2018), Tokyo, Japan. 11 July 2018. Adobe PDF [5MB].
“Quantum Monte Carlo and Exascale Computing”, Invited Talk, Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany. 11 August 2017.
“High-efficiency wavefunction updates for large scale Quantum Monte Carlo”, Invited Talk, Stochastic Methods in Electronic Structure Theory workshop, Telluride, CO. 17 July 2017.
“Towards the prediction of new correlated materials”, Invited Talk, APS Physics Next, Long Island, NY. 15 May 2017.
“High-efficiency wavefunction updates for large scale Quantum Monte Carlo”, Contributed Talk, APS March Meeting 2017, New Orleans, LA. March 2017.
“Two-dimensional, ordered, double transition metals carbides (MXenes)”, Contributed Talk, APS March Meeting 2016, Baltimore MD. March 2016.

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 , ORCID 0000-0001-5539-4017 and Google Scholar. The latter is generous while the former are incomplete.

“Anomalous dielectric response at intermixed oxide heterointerfaces”. V. R. Cooper, H. L. Zhuang, L. Zhang, P. Ganesh, H. Xu, P. R. C. Kent. Submitted (2018).
“Self-diffusion of Ti interstitial based point defects and complexes in TiC”. Weiwei Sun, Ehsan Ehteshami, Paul R. C. Kent, Pavel A. Korzhavyi. Submitted to Acta Materialia (2018).
“Hybrid DFT Investigation of the Energetics of Mg Ion Diffusion in alpha-MoO3”. T. A. Barnes, L. F. Wan, P. R. C. Kent, and D. Prendergast. Phys. Chem. Chem. Phys. (2018).
“Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal”. I. Kylanpaa, Y. Luo, O. Heinonen, P. R. C. Kent, and J. T. Krogel. Submitted (2018).
“Development of QMCPACK for Exascale Scientific Computing”. Anouar Benali, David M Ceperley, Eduardo D’Azevedo, Mark Dewing, Paul RC Kent, Jeongnim Kim, Jaron T Krogel, Ying Wai Li, Ye Luo, Tyler McDaniel, Miguel A Morales, Amrita Mathuriya, Luke Shulenburger, Norm M Tubman. Exascale Scientific Applications: Scalability and Performance Portability 461 (2017).
“Towards a Predictive Theory of Correlated Materials”. P. R. C. Kent and G. Gotliar. Science 361 348 (2018).
“Double transition metal MXenes with wide band gaps and novel magnetic properties”. Weiwei Sun, Yu Xie, Paul R. C. Kent. Nanoscale 10 11962 (2018).
“Surface reorganization leads to enhanced photocatalytic activity in defective BiOCl”. Sujuan Wu, Weiwei Sun, Jianguo Sun, Zachary D. Hood, Shi-Ze Yang, Lidong Sun, Paul R.C. Kent, and Matthew F. Chisholm. Chemistry of Materials 30 5128 (2018).
“Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from Quantum Monte Carlo”. R. Archibald, J. T. Krogel and Paul R. C. Kent. Submitted (2018).
“Dimensional control of defect dynamics in perovskite oxide superlattices”. Isaac Bredeson, Lipeng Zhang, P. R. C. Kent, Valentino R. Cooper, and Haixuan Xu. Physical Review Materials 2 035401 (2018).

Older publications (146 listed)

Postdoctoral positions and job openings

Any available positions will be listed on the ORNL jobs site. Positions are often also advertised via the Psi-K mailing list. Please email for any additional information.

Current Postdocs

Weiwei Sun, FIRST EFRC postdoc jointly supervised by Peter Cummings at Vanderbilt University.

Previous Postdocs

Yu Xie, now postdoc in Boris Yakobson's group at Rice University.
Houlong Zhuang, assistant professor at Arizona State University.
P. Ganesh, now ORNL staff.

Pictures

Graphics from presentations and publications.

Thesis

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

http://www.ornl.gov/~pk7/index.html
Comments, questions? Contact Paul Kent.Last updated Wednesday 19 September 2018.