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.

“The State of Exascale Quantum Monte Carlo”, Invited talk, APS March Meeting 2024, Minneapolis, MN. 4-8 March 2024.
“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.

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.

“Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories”. Gopal Iyer, Noah Whelpley, Juha Tiihonen, Paul Kent, Jaron Krogel, Brenda Rubenstein. Submitted (2024).
“Methods and software for electronic structure based simulations of chemistry and materials”. Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, H. Bernhard Schlegel, Gustav Bihlmayer, Stefan Blugel, Lori A. Burns, T. Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R. Hammond, Ben Hourahine, Anubhav Jain, Yosuke Kanai, Paul R. C. Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Nancy Makri, Satoshi Maeda, Jonathan Moussa, Takahito Nakajima, Jessica A. Nash, Micael J. T. Oliveir, Pansy D. Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P. Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, Nicola Seriani, Lyudmila V. Slipchenko, Alex J. W. Thom, Edward F. Valeev, Benoit Van Troeye, Lucas Visscher,Vojtech Vlcek, Hans-Joachim Werner, David B. Williams-Young, Theresa L. Windus. Submitted (2024).
“JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods”. Kamal Choudhary, Daniel Wines, Kangming Li, Kevin F. Garrity, Vishu Gupta, Aldo H. Romero, Jaron T. Krogel, Kayahan Saritas, Addis Fuhr, Panchapakesan Ganesh, Paul R. C. Kent, Keqiang Yan, Yuchao Lin, Shuiwang Ji, Ben Blaiszik, Patrick Reiser, Pascal Friederich, Ankit Agrawal, Pratyush Tiwary, Eric Beyerle, Peter Minch, Trevor David Rhone, Ichiro Takeuchi, Robert B. Wexler, Arun Mannodi-Kanakkithodi, Elif Ertekin, Avanish Mishra, Nithin Mathew, Sterling G. Baird, Mitchell Wood, Andrew Dale Rohskopf, Jason Hattrick-Simpers, Shih-Han Wang, Luke E. K. Achenie, Hongliang Xin, Maureen Williams, Adam J. Biacchi, and Francesca Tavazza. Accepted in npj Computational Materials (2024).
“DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1−xCoxO2 delafossite”. Hyeondeok Shin, Panchapakesan Ganesh, Paul R. C. Kent, Anouar Benali, Anand Bhattacharya, Ho Nyung Lee, Olle Heinonen and Jaron T. Krogel. Physical Chemistry Chemical Physics 26 6967 (2024).
“Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors”. Xiaobo Lin, Shern R. Tee, Paul R. C. Kent, Debra J. Searles, and Peter T. Cummings. Journal of Chemical Theory and Computation 20 651 (2024).
“Software engineering to sustain a high-performance computing scientific application: QMCPACK”. W. F. Godoy, S. E. Hahn, M. M. Walsh, P. W. Fackler, J. T. Krogel, P. W. Doak, P. R. C. Kent, A. A. Correa, Y. Luo, and M. Dewing. USRSE23 Conference Proceedings (2023).
“Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state”. F. A. Reboredo, P. R. C. Kent, and J. T. Krogel. J. Chem. Phys. 159 114118 (2023).
“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. Scientific Reports 13 6703 (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).

Older publications (187 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 Wednesday 27 March 2024.