Paul Kent

Contact Details

I am a distinguished research scientist at Oak Ridge National Laboratory (ORNL). ORNL Staff profile and 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.

Awards

ORNL Director’s Award for Outstanding Individual Accomplishment in Science and Technology, 2020.
APS Fellowship, nominated by the Division of Computational Physics, 2017.
ACM Gordon Bell Prize, 2008.

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.

“Improving the performance of real space Quantum Monte Carlo on GPUs”, Contributed talk, APS March Meeting 2023, Las Vegas, NV. 5-10 March 2023.
“Ab initio many-body methods for quantum materials”, Invited talk, NIST Quantum Matters in Materials Science (QMMS) Workshop 2023, 31 January - 1 February, 2023.
“Understanding defect driven phase transitions in correlated quantum materials with quantum Monte Carlo”, Invited talk, MRS Fall Meeting, Boston, MA. 28 November - 2 December, 2022.
“Challenges for Quantum Monte Carlo for Materials in Practice”, Invited talk, QMC in the Next Decade, Flatiron Institute, NY, 19-23 September 2022.
“Growing the Family of MXenes: Varying X”, Invited talk, MRS Spring Meeting, 23-25 May 2022.
“Excited states of solids and nanomaterials using quantum Monte Carlo methods”, Invited talk, APS March Meeting, 14-18 March 2022.

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.

“Existence of La-site antisite defects in LaMO3 (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo”. Tom Ichibha, Kayahan Saritas, Jaron T. Krogel, Ye Luo, Paul R. C. Kent, and Fernando A. Reboredo. Accepted in Scientific Reports (2023).
“Application Experiences on a GPU Accelerated ARM-based HPC-testbed”. Wael Elwasif, Sergei Bastrakov, Spencer H. Bryngelson, Michael Bussmann, Sunita Chandrasekaran, Florina Ciorba, M. A. Clark, Alexander Debus, William Godoy, Nick Hagerty, Jeff Hammond, David Hardy, J. Austin Harris, Oscar Hernandez, Balint Joo, Sebastian Keller, Paul Kent, Henry Le Berre, Damien Lebrun-Grandie, Elijah MacCarthy, Veronica G. Melesse Vergara, Bronson Messer, Ross Miller, Sarp Oral, Jean-Guillaume Piccinali, Anand Radhakrishnan, Osman Simsek, Filippo Spiga, Klaus Steiniger, Jan Stephan, John E. Stone, Christian Trott, Rene Widera, and Jeffrey Young. International Conference on High Performance Computing in Asia-Pacific Region Workshops (HPCASIAWORKSHOP 2023) (2023).
“A high-performance design for hierarchical parallelism in the QMCPACK Monte Carlo code”. Ye Luo, Peter Doak, and Paul Kent. 2022 IEEE/ACM International Workshop on Hierarchical Parallelism for Exascale Computing (HiPar) (2023).
“Importance of nuclear quantum effects on aqueous electrolyte transport under confinement in Ti3C2 MXenes”. Kathik Ganeshan, Rabi Khanal, Mural Gopal Muraleedharan, Matti Hellstrom, Stephan Irle, Paul Kent, and Adri van Duin. Journal of Chemical Theory and Computation 18 6920 (2022).
“Novel boron nitride MXenes as promising energy storage materials”. Murali Gopal Muraleedharan and Paul R. C. Kent. Nanoscale 14 9086 (2022).
“How water attacks MXene”. Tao Wu, Paul R. C. Kent, Yury Gogotsi, and De-en Jiang. Chemistry of Materials 34 4975 (2022).
“Origin of metal-insulator transitions in correlated-perovskite metals”. Michael Bennett, Guoxiang Hu, Guangming Wang, Olle Heinonen, Paul Kent, Jaron Krogel, and Panchapakesan Ganesh. Physical Review Research 4 L022005 (2022).
“Surrogate hessian accelerated structural optimization for stochastic electronic structure theories”. Juha Tiihonen, Paul R. C. Kent, and Jaron T. Krogel. Journal of Chemical Physics 156 054104 (2022).
“OpenMP Application Experiences: Porting to Accelerated Nodes”. Seonmyeong Bak, Colleen Bertoni, Swen Boehm, Reuben Budiardja, Barbara Chapman, Johannes Doerfert, Chris Earl, Markus Eisenbach, Hal Finkel, Oscar Hernandez, Joseph Huber, Shintaro Iwasaki, Vivek Kale, Paul R. C. Kent, JaeHyuk Kwack, Meifeng Lin, Piotr Luszczek, Ye Luo, Buu Pham, Swaroop Pophale, Kiran Ravikumar, Vivek Sarkar, Thomas Scogland, Shilei Tian, and P.K. Yeung . Submitted to Parallel Computing (2021).
“Investigating the Accuracy of water models through the Van Hove Correlation Function”. Ray A. Matsumoto, Matthew W. Thompson, Van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Adri C. T. van Duin, Paul R. C. Kent, Stephan Irle, Takeshi Egami, Peter T. Cummings. Journal of Chemical Theory and Computation 17 5992 (2021).

Older publications (180 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

None directly supervised.

Previous Postdocs

Murali Gopal Muraleedharan, now principal materials scientist at Sentient Science.
Weiwei Sun, now assistant professor at Southeast University, Nanjing.
Yu Xie, now research professor at Jilin University.
Houlong Zhuang, now 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 Friday 14 April 2023.