I am a research scientist at Oak Ridge National Laboratory (ORNL). ORNL Staff profile, contact details. LinkedIn Profile.
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:
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.
- 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 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.
- Specialist Editor for Computer Physics Communications (Condensed Matter Physics)
- 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 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.
- “New applications of diffusion quantum monte carlo”, Invited talk, ES15 Electronic Structure Conference, Seattle, Washington. June 2015.
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.
“Electronic properties of doped and defective NiO - a Quantum Monte Carlo study”. H. Shin, Y. Luo, P. Ganesh, J. Balachandran, J. T. Krogel, P. R. C. Kent, A. Benali, and O. Heinonen.
“Homoepitaxial growth of 2D titanium carbide MXenes”. Xiahan Sang, Yu Xie, Dundar Yilmaz, Roghayyeh Lotfi, Mohamed Alhabeb, Alireza Ostadhossein, Babak Anasori, Weiwei Sun, Xufan Li, Kai Xiao, Paul R.C. Kent, Adri van Duin, Yury Gogotsi, and Raymond R. Unocic.
“Diffusion Monte Carlo: A Pathway Towards An Accurate Theoretical Description of Mn Oxides”. Vinit Sharma, Jaron T. Krogel, P. R. C. Kent, and Fernando A. Reboredo.
“Accuracy of ab initio electron correlation and electron densities in vanadium dioxide”. Ilkka Kylanpaa, Janakiraman Balachandran, Panchapakesan Ganesh, Olle Heinonen, Paul R. C. Kent, and Jaron T. Krogel.
“Trend in oxygen vacancy formation energies in PbTiO3/SrTiO3 superlattice”. Lipeng Zhang, Isaac Bredeson, P. R. C. Kent, Valentino R. Cooper, P. Ganesh, and Haixuan Xu.
“Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo”. T. McDaniel, E. F. D’Azevedo, Y. W. Li, K. Wong, and P. R. C. Kent.
J. Chem. Phys. 147 174107 (2017).
“Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water”. Eric S. Muckley, Michael Naguib, Hsiu-Wen Wang, Lukas Vlcek, Naresh C. Osti, Robert L. Sacci, Xiahan Sang, Raymond R. Unocic, Yu Xie, Madhusudan Tyagi, Eugene Mamontov , Katharine L. Page, Paul R. C. Kent, Jagjit Nanda, and Ilia N. Ivanov.
ACS Nano (2017).
“Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3”. J. A. A. Santana, J. T. Krogel, P. R. C. Kent, and F. A. Reboredo.
J. Chem. Phys. 147 034701 (2017).
“Combining configurational energies and forces for molecular force field optimizations”. L. Vlcek, W. Sun, and P. R. C. Kent.
J. Chem. Phys. 147 161713 (2017).
“Effects of Partial La Filling and Sb Vacancy Defects on CoSb3 Skutterudites”. C. Hu, X. Zeng, Y. Liu, M. Zhou, H. Zhao, T. M. Tritt, J. He, J. Jakowski, P. R. C. Kent, J. Huang, and B. G. Sumpter.
Physical Review B 95 165204 (2017).
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.
Graphics from presentations and publications.
Full online text of my thesis, written in 1999. A postscript file (4.7MB,
gzipped) is available.
Comments, questions? Contact Paul Kent.Last updated Tuesday 7 November 2017.