Paul Kent -> Publications


Publications

Chronological publications list (newest first). I have also made a list of publications by subject. Where permissible by copyright, I include a link to a local PDF (or similar) file. In all cases, I would be happy to supply copies of publications privately, either electronically or in paper form.

RSS Feed of recent publications.

My thesis is also available online.


  1. 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).
  2. 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. Submitted (2024).
  3. 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 (2024).
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. Importance of nuclear quantum effects on aqueous electrolyte transport under confinement in Ti3C2 MXenes”. Karthik 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).
  11. Novel boron nitride MXenes as promising energy storage materials”. Murali Gopal Muraleedharan and Paul R. C. Kent. Nanoscale 14 9086 (2022).
  12. How water attacks MXene”. Tao Wu, Paul R. C. Kent, Yury Gogotsi, and De-en Jiang. Chemistry of Materials 34 4975 (2022).
  13. 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).
  14. 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).
  15. 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).
  16. 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).
  17. Optimal Linear Water Density for Proton Transport in Tunnel Oxides”. Yangyunli Sun, Cheng Zhan, Paul Kent, and De-en Jiang. Journal of Physical Chemistry C 125 11508 (2021).
  18. Interfacial charge transfer and interaction in the MXene-TiO2 heterostructures”. Lihua Xu, Paul R. C. Kent, and De-en Jiang. Physical Review M 5 054007 (2021).
  19. Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods”. Hyeondeok Shin, Jaron T. Krogel, Kevin Gasperich, Paul R. C. Kent, Anouar Benali, and Olle Heinonen. Physical Review Materials 5 024002 (2021).
  20. Intercalation Induced Reversible Electrochromic Behavior of Two-dimensional Ti3C2Tx MXene in Organic Electrolytes”. Jianmin Li, Xuehang Wang, Weiwei Sun, Kathleen Maleski, Christopher Shuck, Ke Li, Patrick Urbanowski, Kanit Hantanasirisakul, Xiaofeng Wang, Paul Kent, Hongzhi Wang, and Yury Gogotsi. ChemElectroChem 8 151 (2021).
  21. Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids”. Anouar Benali, Kevin Gasperich, Kenneth D. Jordan, Thomas Applencourt, Ye Luo, Chandler Bennett, Jaron T. Krogel, Luke Shulenburger, Paul R. C. Kent, Pierre-François Loos, Anthony Scemama, and Michel Caffarel. Journal of Chemical Physics 153 184111 (2020).
  22. Perspectives on van der Waals density functionals: the case of TiS2”. Jaron T. Krogel, Simuck F. Yuk, Paul R. C. Kent, and Valentino R. Cooper. Journal of Physical Chemistry A 124 9867 (2020).
  23. Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids”. Fionn D. Malone, Anouar Benali, Miguel A. Morales, Michel Caffarel, P. R. C. Kent, and Luke Shulenburger. Physical Review B 102 161104 (2020).
  24. Metal-Insulator Transition Tuned by Oxygen Vacancy Migration across VO2-TiO2 interface”. Qiyang Lu, Changhee Sohn, Guoxiang Hu, Xiang Gao, Matthew F. Chisholm, Ilkka Kylänpää, Jaron T. Krogel, Paul R. C. Kent, Olle Heinonen, P. Ganesh and Ho Nyung Lee. Scientific Reports 10 1 (2020).
  25. Tracking ion intercalation into layered Ti3C2 MXene films across length scales”. Qiang Gao, Weiwei Sun, Poorandokht Ilani-Kashkouli, Alexander Tselev, Paul Kent, Nadine Kabengi, Michael Naguib, Mohamed Alhabeb, Wan Yu Tsai, Arthur P. Baddorf, Jingsong Huang, S. Jesse, Yury Gogotsi and Nina Balke. Energy and Environmental Science 13 2549 (2020).
  26. Multiscale and Multimodal Characterization of 2D Titanium Carbonitride MXene”. Weiwei Sun, Hsiu‐Wen Wang, Lukas Vlcek, Jing Peng, Alexander B. Brady, Naresh C. Osti, Eugene Mamontov, Madhusudan Tyagi, Jagjit Nanda, Steven G. Greenbaum, Paul R. C. Kent, Michael Naguib. Advanced Materials Interfaces 7 1902207 (2020).
  27. A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Youngs modulus”. Sangqi Xiong, Xin Li, Xiangwei Wu, Jin Yu, Oleg I. Gorbatov, Igor Di Marco, Paul R. C. Kent, and Weiwei Sun. Computational Materials Science 184 109830 (2020).
  28. QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo”. P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali, M. Chandler Bennett, Edgar Josu ́e Landinez Borda, Peter Doak, Hongxia Hao, Kenneth D. Jordan, Jaron T. Krogel, Ilkka Kyl ̈anp ̈a ̈a, Joonho Lee, Ye Luo, Fionn D. Malone, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, Fernando A. Reboredo, Brenda Rubenstein, Kayahan Saritas, Shiv Upadhyay, Guangming Wang, Shuai Zhang, and Luning Zhao. The Journal of Chemical Physics 152 174105 (2020).
  29. Doped NiO: the Mottness of a charge transfer insulator”. Friederike Wrobel, Hyowon Park, Changhee Sohn, Haw-Wen Hsia, Jian-Min Zuo, Hyeondeok Shin, Ho Nyung Lee, P. Ganesh, Anouar Benali, Paul R. C. Kent, Olle Heinonen, and Anand Bhattacharya. Physical Review B 101 195128 (2020).
  30. The correlation between N deficiency and the mechanical properties of the Ti2AlNy MAX phase”. Yu Wenbo, Wenzhe Jia, Feng Guo, Zhaoyang Ma, Pengcheng Zhang, Christophe Tromas, Véronique Gauthier-Brunet, Paul R. C. Kent, Weiwei Sun, and Sylvain Dubois. Journal of the European Ceramic Society 40 2279 (2020).
  31. Effects of Surface Terminations of 2D Bi2WO5 on the Photocatalytic Hydrogen Evolution from Water Splitting”. Sujuan Wu, Jianguo Sun, Qi Li, Zachary D. Hood, Shize Yang, Tongming Su, Rui Peng, Zili Wu, Weiwei Sun, Paul R. C. Kent, Bin Jiang, Matthew F. Chisholm. ACS Applied Materials & Interfaces 12 20067 (2020).
  32. Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO2”. P. Ganesh, F. Lechermann, I. Kylanpaa, J. T. Krogel, P. R. C. Kent, and O. Heinonen. Physical Review B 101 155129 (2020).
  33. Proton Redox and Transport in MXene-Confined Water”. Yangyunli Sun, Cheng Zhan, Paul R.C. Kent, Michael Naguib, Yury Gogotsi and De-en Jiang. ACS Applied Materials & Interfaces 12 763 (2019).
  34. Local structure of potassium doped nickel oxide: A combined experimental-theoretical study”. Friederike Wrobel, Hyeondeok Shin, George E Sterbinsky, Haw-Wen Hsiao, Jian-Min Zuo, P. Ganesh, Jaron T. Krogel, Anouar Benali, Paul R. C. Kent, Olle Heinonen, and Anand Bhattacharya. Physical Review Materials 3 115003 (2019).
  35. Exascale Applications: Skin in the Game”. Francis Alexander, Ann Almgren, John Bell, Amitava Bhattacharjee, Jacqueline Chen, Phil Colella, David Daniel, Jack DeSlippe, Erik Draeger, Anshu Dubey, Thom Dunning, Thomas Evans, Ian Foster, Marianne Francois, Tim Germann, Mark Gordon, Salman Habib, Mahantesh Halappanavar, Steven Hamilton, William Hart, Zhenyu (Henry) Huang, Aimee Hungerford, Daniel Kasen, Paul R.C. Kent, Tzanio Kolev, Douglas B. Kothe, Andreas Kronfeld, Ye Luo, Paul Mackenzie, David McCallen, Bronson Messer, Sue Mniszewski, Chris Oehmen, Amedeo Perazzo, Danny Perez, David Richards, William J. Rider, Rob Rieben, Kenneth Roche, Andrew Siegel, Michael Sprague, Carl Steefel, Rick Stevens, Madhava Syamlal, Mark Taylor, John Turner, Jean-Luc Vay, Artur F. Voter, Theresa Windus, Katherine Yelick. Philosophical Transactions of the Royal Society A: Mathematical, Physical, and Engineering Sciences 20190056 (2019).
  36. Edge Segregated Polymorphism in 2D Molybdenum Carbide”. Xiaoxu Zhao, Weiwei Sun, Dechao Geng, Wei Fu, Jiadong Dan, Yu Xie, Paul RC Kent, Wu Zhou, Stephen J Pennycook, Kian Ping Loh. Advanced Materials 31 1808343 (2019).
  37. Interfacial and electronic properties of heterostructures of MXene and graphene”. R. Li, W. Sun, C. Zhan, P. R. C. Kent, and D. Jiang. Phys. Rev. B 99 085429 (2019).
  38. Computational Discovery and Design of MXenes for Energy Applications: Status, Successes and Opportunities”. C. Zhan, W. Sun, Y. Xie, D. Jiang, and P. R. C. Kent. ACS Applied Materials & Interfaces 11 24885 (2019).
  39. 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).
  40. 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. Phys. Rev. B 99 075154 (2018).
  41. Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage”. CHeng Zhan, Weiwei Sun, Paul R. C. Kent, Michael Naguib, Yury Gogotsi, and De-en Jiang. Journal of Physical Chemistry C 123 315 (2019).
  42. Self-diffusion of Ti interstitial based point defects and complexes in TiC”. Weiwei Sun, Ehsan Ehteshami, Paul R. C. Kent, Pavel A. Korzhavyi. Acta Materialia 165 381 (2018).
  43. Coupling of Acetaldehyde to Crotonaldehyde on CeO2–x(111): Bifunctional Mechanism and Role of Oxygen Vacancies”. C. Zhao, C. Watt, P. R. C. Kent, S. H. Overbury, D. R. Mullins, F. C. Calaza, A. Savara, and Y. Xu. Journal of Physical Chemistry C 123 8273 (2018).
  44. 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. 20 24877 (2018).
  45. 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).
  46. Towards a Predictive Theory of Correlated Materials”. P. R. C. Kent and G. Kotliar. Science 361 348 (2018).
  47. Double transition metal MXenes with wide band gaps and novel magnetic properties”. Weiwei Sun, Yu Xie, Paul R. C. Kent. Nanoscale 10 11962 (2018).
  48. 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).
  49. 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. J. Chem. Phys. 149 164116 (2018).
  50. 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).
  51. An efficient hybrid orbital representation for quantum Monte Carlo calculations”. Y. Luo, K. P. Esler, P. R. C. Kent, and L. Shulenburger. J. Chem. Phys. 149 084107 (2018).
  52. Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Networks”. T. R. Prisk, Christina Hoffmann, Alexander I Kolesnikov, Eugene Mamontov, Andrey A Podlesnyak, Xiaoping Wang, P. R. C. Kent, and L. M. Anovitz. Physical Review Letters 120 196001 (2018).
  53. QMCPACK: An open source ab initio Quantum Monte Carlo package for the electronic structure or atoms, molecules, and solids”. Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet, Anouar Benali, M. Chandler Bennett, Mark A. Berrill, Nick S. Blunt, Michele Casula, David M. Ceperley, Simone Chiesa, Bryan K. Clark, Raymond C. Clay III, Kris T. Delaney, Mark Dewing, Kenneth P. Esler, Hongxia Hao, Olle Heinonen, Paul R. C. Kent, Jaron T. Krogel, Ilkka Kylanpaa, Ying Wai Li, M. Graham Lopez, Ye Luo, Richard M. Martin, Amrita Mathuriya, Jeremy McMinis, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, William D. Parker, Sergio D. Pineda Flores, Nichols A. Romero, Brenda M. Rubenstein, Jacqueline A. R. Shea, Hyeondeok Shin, Luke Shulenburger, Andreas Tillack, Joshua P. Townsend, Norm M. Tubman, Brett Van Der Goetz, Jordan E. Vincent, Yubo Yang, Shuai Zhang, and Luning Zhao. Journal of of Physics: Condensed Matter 30 195901 (2018).
  54. Understanding the MXene Pseudocapacitance”. C. Zhan, M. Naguib, M. Lukatskaya, P. R. C. Kent, Y. Gogotsi, and D. Jiang. J. Phys. Chem. Lett. 9 1223 (2018).
  55. 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. Physical Review Materials 1 073603 (2018).
  56. In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides”. 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. Nature Communications 9 2266 (2018).
  57. Diffusion Monte Carlo: A Pathway Towards An Accurate Theoretical Description of Mn Oxides”. Kayahan Saritas, Jaron T. Krogel, P. R. C. Kent, and Fernando A. Reboredo. Physical Review Materials 2 085801 (2018).
  58. 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. Physical Review Materials 1 (2017).
  59. Oxygen vacancy formation energies in PbTiO3/SrTiO3 superlattice”. Lipeng Zhang, Isaac Bredeson, P. R. C. Kent, Valentino R. Cooper, P. Ganesh, and Haixuan Xu. Physical Review Materials 2 064409 (2018).
  60. 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).
  61. 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 11 11118 (2017).
  62. 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).
  63. 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).
  64. 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).
  65. Computational Insights into Materials and Interfaces for Capacitive Energy Storage”. Cheng Zhan, Cheng Lian, Yu Zhang, Matthew W. Thompson, Yu Xie, Jianzhong Wu, Paul R. C. Kent, Peter T. Cummings, De-en Jiang, and David J. Wesolowski. Advanced Science (2017).
  66. A Comparative Study of Surface Energies and Water Adsorption on Ce-Bastnastite, La-Bastnastite, and Calcite via Density Functional Theory and Water Adsorption Calorimetry”. S. G. Srinivasan, R. Shivaramaiah, P. R. C. Kent, A. G. Stack, R. Riman, A. Anderko, A. Navrotsky, and V. S. Bryantsev . Physical Chemistry Chemical Physics 19 7820 (2017).
  67. Magnitude of pseudopotential localization errors in fixed node diffusion Quantum Monte Carlo”. J. T. Krogel and P. R. C. Kent. J. Chem. Phys. 146 244101 (2017).
  68. Evaluating and Optimizing the NERSC Workload on Knights Landing”. Taylor Barnes, Brandon Cook, Jack Deslippe, Douglas Doerfler, Brian Friesen, Yun (Helen) He, Thorsten Kurth, Tuomas Koskela, Mathieu Lobet, Tareq Malas, Leonid Oliker, Andrey Ovsyannikov, Abhinav Sarje, Jean-Luc Vay, Henri Vincenti, Samuel Williams, Pierre Carrier, Nathan Wichmann, Marcus Wagner, Paul Kent, John Dennis, and Christopher Kerr . Supercomputing, PMBS 16 Proceedings of the 7th International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computing Systems 43 (2016).
  69. Improved Treatment of Exact Exchange in Quantum ESPRESSO”. T. Barnes, T. Kurth, P. Carrier, N. Wichmann, D. Prendergast, P. R. C. Kent, and J. Deslippe. Computer Physics Communications 214 52 (2017).
  70. Li ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of beta-Li3PS4”. G. Dathar, J. Balachandran, P. R. C. Kent, A. J. Rondinone, and P. Ganesh. Journal of of Materials Chemistry A 5 1153 (2017).
  71. Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene”. X. Sang, Y. Xie, M. Lin, M. Alhabeb, K. L. Van Aken, Y. Gogotsi, P. R.C. Kent, K. Xiao, and R. R. Unocic. ACS Nano 10 9193 (2016).
  72. Grain Boundary Stability and influence on Ionic Conductivity in a Disordered Perovskite - a First-Principles Investigation of Lithium Lanthanum Titanate”. K. Alexander, P. Ganesh, M. Chi, P. R. C. Kent, and B. Sumpter. MRS Communications 6 455 (2016).
  73. Quantum many-body effects in defective transition metal oxide superlattices”. J. A. Santana, R. Mishra, J. T. Krogel, A. Y. Borisevich, P. R. C. Kent, S. T. Pantelides and F. A. Reboredo. Submitted (2016).
  74. Phase Stability of TiO2 Polymorphs from Diffusion Quantum Monte Carlo”. Y. Luo, A. Benali, L. Shulenburger, J. T. Krogel, O. Heinonen, and P. R. C. Kent. New Journal of Physics 18 113049 (2016).
  75. Deciphering chemical order-disorder and material properties at the single-atom level”. Y. Yang, Chien-Chun Chen, M. C. Scott, C. Ophus, R. Xu, A. Pryor Jr, L. Wu, F. Sun, W. Theis, J. Zhou, M. Eisenbach, P. R. C. Kent, R. F. Sabirianov, H. Zeng, P. Ercius, and J. Miao. Nature 542 75 (2017).
  76. Itinerant Antiferromagnetism in RuO2”. T. Berlijn, P. C. Snijders, O. Delaire, H.-D. Zhou, T. A. Maier, H.-B. Cao, S.-X. Chi, M. Matsuda, Y. Wang, M. R. Koehler, P. R. C. Kent, and H. H. Weitering. Physical Review Letters 118 077201 (2017).
  77. Competing antiferromagnetism in a quasi-2D itinerant ferromagnet: Fe3GeTe2”. J. Yi, H. Zhuang, Q. Zou, Z. Wu, G. Cao, S. Wang, S. Calder, P. R. C. Kent, D. Mandrus, and Z. Gai. 2D Materials 4 011005 (2016).
  78. Crystal Structures, Surface Stability and Water Adsorption Energies of La-Bastnasite via Density Functional Theory and Experimental Studies”. S. S. Goverapet, R. Shivaramaiah, P. R. C. Kent, A. G. Stack, A. Navrotsky, R. E. Riman, A. Aderko, and V. Bryantsev. Journal of Physical Chemistry C (2016).
  79. Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magneli phase”. A. Benali, L. Shulenburger, J. T. Krogel, X. Zhong, P. R. C. Kent and O. Heinonen. Phys. Chem. Chem. Phys. 18 18323 (2016).
  80. Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe3GeTe2”. H. L. Zhuang, P. R. C. Kent, and R. G. Hennig. Physical Review B 93 134407 (2016).
  81. Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo”. J. A. Santana, J. T. Krogel, P. R. C. Kent, and F. A. Reboredo. J. Chem. Phys. 144 174707 (2016).
  82. Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces”. N. C. Osti, M. Naguib, A. Ostadhossein, Y. Xie, P. R.C. Kent, B. Dyatkin, G. Rother, W. T. Heller, A. C.T. van Duin, Y. Gogotsi, and E. Mamontov. ACS Applied Materials & Interfaces 8 8859 (2016).
  83. Control of Electronic Properties of 2D Carbides (MXenes) by Manipulating their Transition Metal Layers”. B. Anasori, C. Shi, E. J. Moon, Y. Xie, C. A. Voigt, P. R. C. Kent, S. J. May, S. J. L. Billinge, M. W. Barsoum, and Y. Gogotsi. Nanoscale Horizons 1 227 (2016).
  84. Nanoscale elastic changes in two-dimentional Ti3C2Tx (MXene) pseudocapacitive electrodes”. J. Come, Y. Xie, S. Jesse, S. V. Kalinin, P. R. C. Kent, and N. Balke J. Come, Y. Xie, M. Naguib, S. Jesse, S. V. Kalinin, Y. Gogotsi, P. R. C. Kent, and N. Balke. Advanced Energy Materials (2016).
  85. Ultrathin nanosheets of CrSiTe3: a semiconducting two-dimensional ferromagnetic material”. M. Lin, H. L. Zhuang, J. Yan, T. Z. Ward, A. A. Puretzky, C. M. Rouleau, Z. Gai, L. Liang, V. Meunier, B. Sumpter, P. Ganesh, P. R. C. Kent, D. B. Geohegan, D. G. Mandrus and K. Xiao. Journal of Materials Chemistry C 4 315 (2016).
  86. Competitive Lithium Solvation of Linear and Cyclic Carbonates from Quantum Chemistry”. O. Borodin, M. Olguin, P. Ganesh, P. R. C. Kent, J. L. Allena, and W. A. Henderson. Phys. Chem. Chem. Phys. 18 164 (2016).
  87. Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces”. H. L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh, and V. R. Cooper. Scientific Reports 6 25452 (2016).
  88. Oxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory Calculations”. L. Zhang, B. Liu, H. Zhuang, P. R. C. Kent, V. R. Cooper. P. Ganesh, and H. Xu. Computational Materials Science 118 309 (2016).
  89. Rashba effect in single-layer antimony telluroiodide SbTeI”. H. L. Zhuang, V. R. Cooper, H. Xu, P. Ganesh, R. G. Hennig, and P. R. C. Kent. Physical Review B 92 115302 (2015).
  90. Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)”. B. Anasori, Y. Xie, M. Beidaghi, J. Lu, B. Hosler, L. Hultman, P. R. C. Kent, Y. Gogotsi and M. W. Barsoum. ACS Nano 9 9427 (2015).
  91. Intrinsic low thermal conductivity in weakly ionic rocksalt structures”. Y. Zhang, J. Dong, P. R. C. Kent, J. Yang and C. Chen. Physical Review B 92 020301(R) (2015).
  92. Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3”. H. L. Zhuang, Y. Xie, P. R. C. Kent, and P. Ganesh. Physical Review B 92 035407 (2015).
  93. Reactive Force Field Study of Li-C Systems for Electrical Energy Storage”. M. Raju, P. Ganesh, P. R. C. Kent, A.C.T. van Duin. Journal of Chemical Theory and Computation 11 2156 (2015).
  94. Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo”. J. A. Santana, J. T. Krogel, J. Kim, P. R.C. Kent, and F. A. Reboredo. Journal of Chemical Physics 142 164705 (2015).
  95. Criteria for predicting the formation of single-phase high-entropy alloys”. C. M. Troparevsky, J. R. Morris, P. R. C. Kent, A. R. Lupini, and G. M. Stocks . Physical Physical Review X 5 011041 (2015).
  96. A Novel and Functional Single-Layer Sheet of ZnSe”. J. Zhou, B. G. Sumpter, P. R. C. Kent, and J. S. Huang. ACS Applied Materials & Interfaces 7 1458 (2015).
  97. Theoretical predictions of freestanding honeycomb sheets of cadmium chalcogenides”. J. Zhou, J. Huang, B. G. Sumpter, P. R. C. Kent, Y. Xie, H. Terrones, and S. Smith. Journal of Physical Chemistry C 118 16236 (2014).
  98. Geochemical reaction mechanism discovery from molecular simulation”. A. G. Stack and P. R. C. Kent. Environmental Chemistry 12 20 (2015).
  99. Binding and diffusion of lithium in graphite: quantum Monte Carlo benchmarks and validation of van der Waals density functional methods”. P. Ganesh, J. Kim, C. Park, M. Yoon, F. A. Reboredo, and P. R. C. Kent. Journal of Chemical Theory and Computation 10 5318 (2014).
  100. Successes and failures of DFT+U: the case of Mg doped LiCoO2”. J. A. Santana, J. Kim, P. R. C. Kent, and F. A. Reboredo. Journal of Chemical Physics 141 164706 (2014).
  101. Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries”. Y. Xie, Y. Dall'Agnese, M. Naguib, Y. Gogotsi, M. Barsoum, H. L. Zhuang, and P. R. C. Kent. ACS Nano 8 9606 (2014).
  102. Understanding the interactions between oxygen vacancies at SrTiO3(001) surfaces”. H. L. Zhuang, P. Ganesh, V. R. Cooper, H. Xu, and P. R. C. Kent. Physical Review B 90 064106 (2014).
  103. Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3”. Kateryna Foyevtsova, Jaron T. Krogel, Jeongnim Kim, P. R. C. Kent, Elbio Dagotto, and F. A. Reboredo. Physical Review X 4 031003 (2014).
  104. Role of surface structure on Li-ion energy storage capacity of two-dimensional transition metal carbides”. Y. Xie, M. Naguib, V. N. Mochalin, M. W. Barsoum, Y. Gogotsi, X. Yu, K. Nam, X. Yang, A. I. Kolesnikov, and P. R. C. Kent. Journal of the American Chemical Society 136 6385 (2014).
  105. Structures energetics and electronic properties of layered materials and nanotubes of cadmium chalcogenides ”. J. Zhou, J. Huang, B. G. Sumpter, P. R. C. Kent, H. Terrones, and S. Smith. Journal of Physical Chemistry C 117 25817 (2013).
  106. Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals”. A. A. Lubimtsev, P. R. C. Kent, B. G. Sumpter, and P. Ganesh. Journal of Materials Chemistry A 1 14951 (2013).
  107. Single-site and monolayer surface hydration energy of anatase and rutile nanoparticles using density functional theory”. D. R. Hummer, J. D. Kubicki, P. R. C. Kent, P. J. Heaney. Journal of Physical Chemistry C 117 26084 (2013).
  108. Vibrational density of states of strongly H-bonded interfacial water: Insights from inelastic neutron scattering and theory ”. H. Wang, M. J. DelloStritto, N. Kumar, A. I. Kolesnikov, P. R. C. Kent, J. D. Kubicki, D. J. Wesolowski, J. O. Sofo. Journal of Physical Chemistry C 118 10805 (2014).
  109. Modeling water adsorption on rutile (110) using van der Waals density functional and DFT+U methods”. N. Kumar, P. R. C. Kent, D. J. Wesolowski, and J. D. Kubicki. Journal of Physical Chemistry C 117 23638 (2013).
  110. Hybrid density functional study of structural and electronic properties of functionalized Ti(n+1)X(n) (X=C,N) monolayers”. Yu Xie and P. R. C. Kent. Physical Review B 87 235441 (2013).
  111. Polaronic transport and current blockades in epitaxial silicide nanowires and nanowire arrays”. V. Iancu, X.-G. Zhang, T.-H. Kim, L.D. Menard, P.R.C. Kent, M. E. Woodson, J. M. Ramsey, A.-P. Li, and H. H. Weitering. Nano Letters 13 3684 (2013).
  112. Trustworthy predictions”. P. R. C. Kent. Nature 493 314 (2013).
  113. Structure-activity relationship of Au-ZrO2 catalyst on formation of hydroxyl groups and its influence on CO oxidation”. C. J. Karwacki, P. Ganesh, P. R. C. Kent, W. O. Gordon, G. W. Peterson, J. J. Niu, and Y. Gogotsi. Journal of Materials Chemistry A 1 6051 (2013).
  114. Spin resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons”. A. Lopez-Bezanilla, P. Ganesh, P. R. C. Kent, and B. G. Sumpter. Nano Research (2013).
  115. Solvent-type-dependent Crystalline Polymorphism and Charge Transport of Long Fused-Ring Organic Semiconductor”. J. Chen, M. Shao, K. Xiao, A. J. Romdinone, Y. Loo, J. E. Anthony, P. R. C. Kent, B. G. Sumpter, and J. Huang. Nanoscale (2013).
  116. Tuning from half-metallic to semiconducting behavior in SiC nanoribbons”. A. Lopez-Bezanilla, J. Huang, P. R. C. Kent, and B. G. Sumpter. Journal of Physical Chemistry C 117 15447 (2013).
  117. Density functional study of the structure, stability, and oxygen reduction activity of ultrathin platinum nanowires”. I. Matanovic, P. R. C. Kent, F. H. Garzon, N. J. Henson. Journal of the Electrochemical Society 160 F548 (2013).
  118. Structure and growth of quasi one-dimensional YSi2 nanophases on Si(100)”. V. Iancu, P. R. C. Kent, S. Hus, H. Hu, C. G. Zeng and H. H. Weitering. Journal of Physics: Condensed Matter 25 014011 (2012).
  119. Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanowires”. I. Matanovic, P. R. C. Kent, F. H. Garzon, N. J. Henson. Journal of Physical Chemistry C 114 16499 (2012).
  120. Dynamic load balancing for petascale quantum monte carlo applications: The alias method”. C. D. Sudheer, S. Krishnan, A. Srinivasan, and P. R. C. Kent. Computer Physics Communications 184 284 (2013).
  121. Solid electrolyte interphase formation and electrolyte reduction at Li-ion battery graphite anodes: a first-principles molecular dynamics study”. P. Ganesh, P. R. C. Kent, and D. Jiang. Journal of Physical Chemistry C 116 24476 (2012).
  122. Diffusion Quantum Monte Carlo study of the equation of state and point defects in aluminium”. R. Q. Hood, P. R. C. Kent, and F. A. Reboredo. Physical Review B 85 134109 (2012).
  123. Comment on "Structure and dynamics of liquid water on rutile TiO2 (110)"”. D. J. Wesolowski, J. O. Sofo, A. V. Bandura, Z. Zhang, E. Mamontov, M. Predota, N. Kumar, J. D. Kubicki, P. R. C. Kent, L. Vlcek, M. L. Machesky, P. A. Fenter, P. T. Cummings, L. M. Anovitz, A. Skelton, J. Rosenqvist. Physical Review B 86 167401 (2012).
  124. Detection of hydrogen using graphene”. R. C. Ehemann, J. Dadras, P. R. C. Kent, and P. S. Krstic. Nanoscale Research Letters 7 198 (2012).
  125. Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory”. H. Zhou, P. Ganesh, V. Presser, M. C. F. Wander, P. Fenter, P. R. C. Kent, D. Jiang, A. Chialvo, J. McDonough, K. Shuford, and Y. Gogotsi. Physical Review B 85 035406 (2012).
  126. The role of polytetrahedral structures in the elongation and rupture of gold nanowires”. C. Iacovella, W. French, B. G. Cook, P. R. C. Kent and P. T. Cummings. ACS Nano 5 10065 (2011).
  127. Role of hydroxyl groups on the stability and catalytic activity of Au clusters on rutile surface”. P. Ganesh, P. R. C. Kent, and G. M. Veith. Journal of Physical Chemistry Letters 2 2918 (2011).
  128. Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage”. P. Ganesh, P. R. C. Kent, and V. Mochalin. Journal of Applied Physics 110 073506 (2011).
  129. Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe”. Y. Zhang, X. Ke, P. R. C. Kent, C. Chen, and J. Yang. Physical Review Letters 107 175503 (2011).
  130. Novel cooperative interactions and structural ordering in H2S-H2”. T. A. Strobel, P. Ganesh, M. Somayazulu, P. R. C. Kent, and R. J. Hemley. Physical Review Letters 107 255503 (2011).
  131. Nanodopant-induced band modulation in AgPbmSbTe2+m-type thermoelectrics”. Y. Zhang, X. Ke, C. Chen, J. Yang, and P. R. C. Kent. Physical Review Letters 106 206601 (2011).
  132. Accurate static and dynamic properties of liquid electrolytes for Li-ion batteries from ab initio molecular dynamics”. P. Ganesh, D. Jiang, P. R. C. Kent. Journal of Physical Chemistry B 115 3085 (2011).
  133. Simple impurity embedded in a spherical jellium: Approximations of density functional theory compared to quantum Monte Carlo benchmarks”. M. Bajdich, P. R. C. Kent, J. Kim, F. A. Reboredo. Physical Review B 84 075131 (2011).
  134. Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder”. O. Delaire, K. Marty, M. B. Stone, P. R. C. Kent, M. S. Lucas, D. L. Abernathy, D. Mandrus, B. C. Sales. Proceedings of the National Academy of Sciences 108 4725 (2011).
  135. Faster Proton Transfer Dynamics of Water on SnO2 Compared to TiO2”. N. Kumar, P. R. C. Kent, A. V. Bandura, J. D. Kubicki, D. J. Wesolowski, D. R. Cole and J. O. Sofo. Journal of Chemical Physics 134 044706 (2011).
  136. Improved Hydrocarbon Potentials for Sputtering Studies”. P. R. C. Kent, J. Dadras, and P. S. Krstic. Journal of Nuclear Materials 415 S183 (2011).
  137. Quantum Monte Carlo Calculations of dihydrogen binding energetics on Ca cations: an assessment of errors in density functionals for weakly bonded systems”. M. Bajdich, F. A. Reboredo, and P. R. C. Kent. Physical Review B (Rapid Communications) 82 081405 (2010).
  138. Systematic reduction of sign errors in many-body calculations of atoms and molecules”. M. Bajdich, M. L. Tiago, R. Q. Hood, P. R. C. Kent, and F. A. Reboredo. Physical Review Letters 104 193001 (2010).
  139. Microstructure and a nucleation mechanism for nanoprecipitates in PbTe-AgSbTe2”. X. Ke, C. Chen, J. Yang, L. Wu, J. Zhou, Y. Zhu, P. R. C. Kent. Phys. Rev. Lett. 103 145502 (2009).
  140. van der Waals forces: Accurate calculation and assessment of approximate methods in dielectric nanocolloids up to 16nm”. Hye-Young Kim and P. R. C. Kent. J. Chem. Phys. 131 144705 (2009).
  141. Structure of YSi2 nanowires from scanning tunneling spectroscopy and first-principles”. V. Iancu, P. R. C. Kent, C. G. Zeng, H. H. Weitering. Applied Physics Letters 95 123107 (2009).
  142. Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study”. Y. Zhang, X. Ke, C. Chen, J. Yang, and P. R. C. Kent. Physical Review B 80 024303 (2009).
  143. A fast and efficient algorithm for Slater determinant updates in Quantum Monte Carlo simulations”. Phani K. V. V. Nukala and P. R. C. Kent. J. Chem. Phys. 130 204105 (2009).
  144. The origin of nanoscale phase stability reversals in titanium oxide polymorphs”. D. R. Hummer, J. D. Kubicki, P. R. C. Kent, J. E. Post, P. J. Heaney. Journal of Physical Chemistry C 113 4240 (2009).
  145. 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. Physical Review B 79 195117 (2009).
  146. Hydrogen bonds and vibrations of water on (110) rutile”. N. Kumar, S. Neogi, P. R. C. Kent, A. V. Bandura, J. D. Kubicki, D. J. Wesolowski, D. Cole, J. O. Sofo. Journal of Physical Chemistry C 113 13732 (2009).
  147. New algorithm to enable 400+ TFlop/s sustained performance in simulations of disorder effects in high-Tc superconductors”. G. Alvarez, M. S. Summers, D. E. Maxwell, M. Eisenbach, J. S. Meredith, J. M. Larkin, J. Levesque, T. A. Maier, P. R. C. Kent, E. F. D'Azevedo, and T. C. Schulthess. Proceedings of the 2008 ACM/IEEE conference on Supercomputing (2008).
  148. Computational Challenges of Large-Scale Long-Time First-Principles Molecular Dynamics”. P. R. C. Kent. Journal of Physics: Conference Series 125 012058 (2008).
  149. 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).
  150. 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).
  151. 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).
  152. 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).
  153. 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).
  154. 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).
  155. Electronic structure of xDNA”. Miguel Fuentes-Cabrera, Xiongce Zhao, P. R. C. Kent, and Bobby G. Sumpter. Journal of Physical Chemistry B 111 9057 (2007).
  156. Effects of annealing on the structural, optical and vibrational properties of lattice-matched GaAsSbN/GaAs Grown by molecular beam epitaxy”. S. Bharatan, S. Iyer, K. Matney, K. Nunna, W. J. Collis, J.Reppert, A. M. Rao, and P. R. C. Kent. Journal of Applied Physics 102 023503 (2007).
  157. Effects of N Incorporation on the Structural and Photoluminescence Characteristics of GaSbN/GaSb Single Quantum Wells”. S. Iyer, L. Wu, J. Li, S. Potoczny, K. Matney, and P. R. C. Kent. Journal of Applied Physics 101 113508 (2007).
  158. Pseudogap and antiferromagnetic correlations in the Hubbard model”. Alexandru Macridin, Mark Jarrell, Thomas Maier, P.R.C. Kent, Eduardo D'Azevedo. Physical Review Letters 97 036401 (2006). Adobe PDF preprint [416KB].
  159. Epitaxial stabilization of ferromagnetism in the nanophase of FeGe”. Changgan Zeng, P. R. C. Kent, M. Eisenbach, G. M. Stocks, Maria Torija, Jian Shen, and Hanno H. Weitering. Physical Review Letters 96 127201 (2006). Adobe PDF [1.2MB].
  160. New insights into high temperature superconductivity from a computational solution of the two-dimensional Hubbard model”. T. A. Maier, J. B. White, M. Jarrell, P. Kent, and T. C. Schulthess. J. Phys.: Conf. Ser. 16 257 (2005). Adobe PDF [540KB].
  161. Efficient calculation of the antiferromagnetic phase diagram of the 3D Hubbard model”. P.R.C. Kent, M. Jarrell, T. A. Maier, Th. Pruschke. Physical Review B (Rapid Communications) 72 060411 (2005). Adobe PDF [72KB].
  162. A systematic study of superconductivity in the 2D Hubbard model”. T. A. Maier, M. Jarrell, T. C. Schulthess, P. R. C. Kent, J. B. White. Physical Review Letters 95 237001 (2005). Adobe PDF preprint [172KB].
  163. Ferromagnetism and carrier polarization of Mn-doped II-IV-V2 chalcopyrites”. P. R. C. Kent and T. C. Schulthess. Proceedings of the 27th International Conference on the Physics of Semiconductors 2004 (AIP Conference Proceedings) 772 1369 (2005).
  164. Penetration of electronic perturbations of dilute nitrogen impurities deep into the conduction band of GaPN”. S. V. Dudiy, P. R. C. Kent, and Alex Zunger. Physical Review B (Rapid Communications) 70 161304 (R) (2004). Adobe PDF [66KB].
  165. Electronic structure evolution of dilute III-V nitride alloys”. P. R. C. Kent. Invited book chapter in "Dilute Nitride (III-N-V) Semiconductors: Physics and Technology", Elsevier (2004).
  166. An atomistic view of the electronic structure of mixed anion III-V nitrides”. P. R. C. Kent and Alex Zunger. Invited book chapter in "Physics and Applications of Dilute Nitrides", Taylor and Francis (2004).
  167. Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond”. Randolph Q. Hood, P. R. C. Kent, R. J. Needs, and P. R. Briddon. Physical Review Letters 91 076403 (2003). Adobe PDF [90KB].
  168. GEANT 4 - a simulation toolkit”. S. Agostinelli et al. (GEANT 4 Collaboration). Nuclear Instruments and Methods in Physics Research A 506 250 (2003). Adobe PDF [2.7MB].
  169. Failure of nitrogen cluster states to emerge into the bandgap of GaAsN with application of pressure”. P. R. C. Kent and Alex Zunger. Applied Physics Letters 82 559 (2002). Adobe PDF [87KB].
  170. Electron and Hole Confinement in GaInN/GaN and AlGaN/GaN Quantum Wells”. A. Hangleiter, S. Lahmann, C. Netzel, U. Rossow, P. R. C. Kent, and Alex Zunger. GaN and Related Alloys 2001 (Materials Research Society Symposium Procedings) 693 I7.2 (2002).
  171. Biaxial strain-modified valence and conduction band offsets of zinc-blende GaN, GaP, GaAs, InN, InP, and InAs, and optical bowing of strained epitaxial InGaN alloys”. P. R. C. Kent, Gus L. W. Hart, and Alex Zunger. Appled Physics Letters 81 4377 (2002). Adobe PDF [67KB].
  172. Atomistic description of the electronic structure of InGaAs alloys and InAs/GaAs superlattices”. Kwiseon Kim, P. R. C. Kent, Alex Zunger, and C. B. Geller. Physical Review B 66 045208 (2002). Adobe PDF [407KB].
  173. Quantum Monte Carlo calculations for ground and excited states”. R. J. Needs, P. R. C. Kent, A. R. Porter, M. D. Towler, and G. Rajagopal. International Journal of Quantum Chemistry 86 218 (2001).
  174. Evolution of Electron States with Composition in GaAsN Alloys”. P. R. C. Kent and A. Zunger. Physica Status Solidi (b) 228 253 (2001).
  175. Nitrogen pairs, triplets, and clusters in GaAs and GaP”. P. R. C. Kent and Alex Zunger. Applied Physics Letters 79 2339 (2001). Adobe PDF [230KB].
  176. Theory of electronic structure evolution in GaAsN and GaPN alloys”. P. R. C. Kent and Alex Zunger. Physical Review B 64 115208 (2001). Adobe PDF [1MB].
  177. Carrier localization and the origin of luminescence in cubic InGaN alloys”. P. R. C. Kent and Alex Zunger. Applied Physics Letters 79 1977 (2001). Adobe PDF [257KB].
  178. Evolution of III-V Nitride Alloy Electronic Structure: The Localized to Delocalized Transition”. P. R. C. Kent and Alex Zunger. Physical Review Letters 86 2613 (2001). Adobe PDF [201KB].
  179. Carbon clusters near the crossover to fullerene stability”. P. R. C. Kent, M. D. Towler, R. J. Needs, and G. Rajagopal. Physical Review B 62 15394 (2000). Adobe PDF [54KB].
  180. CASINO version 1.0 User's Manual”. R. J. Needs, G. Rajagopal, M. D. Towler, P. R. C. Kent, and A. J. Williamson. University of Cambridge, Cambridge (2000).
  181. Development and performance of a mixed OpenMP/MPI quantum Monte Carlo code”. Lorna Smith and Paul Kent. Concurrency: Practice and Experience 12 1121 (2000).
  182. Pseudopotentials for correlated-electron calculations”. Y. Lee, P. R. C. Kent, M. D. Towler, R. J. Needs, and G. Rajagopal. Physical Review B 62 13347 (2000). Adobe PDF [97KB].
  183. Monte Carlo energy and variance-minimization techniques for optimizing many-body wave functions”. P. R. C. Kent, R. J. Needs, and G. Rajagopal . Physical Review B 59 12344 (1999). Adobe PDF [156KB].
  184. Finite-size errors in quantum many-body simulations of extended systems”. P. R. C. Kent, Randolph Q. Hood, A. J. Williamson, R. J. Needs, W. M. C. Foulkes, and G. Rajagopal. Physical Review B 59 1917 (1999). Adobe PDF [213KB].
  185. Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon”. P. R. C. Kent, Randolph Q. Hood, M. D. Towler, R. J. Needs, and G. Rajagopal. Physical Review B 57 15293 (1998). Adobe PDF [217KB].
  186. Quantum Monte Carlo Calculations of real solids”. W.M.C. Foulkes, M. Nekovee, R.L. Gaudoin, M.L. Stedman, R.J. Needs, R.Q. Hood, G. Rajagopal, M.D. Towler, P.R.C. Kent, Y. Lee, W.-K. Leung, A.R. Porter and S.J. Breuer. In "High Performance Computing", Plenum press (1998). Adobe PDF [208KB].

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Comments, questions? Contact Paul Kent.Last updated Friday 23 February 2024