PK
Paul R. C. Kent
cond-mat.mtrl-scicond-mat.str-elMXenephysics.chem-phphysics.comp-phcond-mat.mes-hallcond-matcs.DCcond-mat.supr-concs.LG
On Valency
published · living versionsW_jyc4b53f·v1 · currentpublished
Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers
with Kayahan Saritas, Hyeonedok Shin, Jaron T. Krogel, Anouar Benali +1
1 version
W_x6ssmg5p·v1published
Preprints & journals
123 papers in the corpus · 1953–2026Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers2609.05845v1 · Kayahan Saritas, Hyeonedok Shin, Jaron T. Krogel et al.2026 · 0 citationsarXivon Valency
Many-Body Destabilization of Intermediate Oxygen-Hole States2608.11388v2 · Anirudh Adavi, Kayahan Saritas, Ming Lei et al.2026 · 0 citationsarXiv
Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: A benchmark quantum Monte Carlo study.42565814 · Washburn, L, Sedova, A, Kent, P R C2026 · 0 citationsThe Journal of chemical physics. 2026;165(5)
Altered morphology and diffusivity of water confined in MXenes: Machine learning-accelerated computations combined with experiments.41880490 · Tang, Jiawei, Sun, Weiwei, Chen, Chaofan et al.2026 · 4 citationsScience advances. 2026;12(13):eadz1780
A High-Efficiency Delayed Update Algorithm for Evaluating Slater Determinants in Quantum Monte Carlo.41325396 · Luo, Ye, Kim, Jeongnim, Kent, Paul R C2025 · 0 citationsJournal of chemical theory and computation. 2025;21(23):12064-12070
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.40919967 · Della Pia, Flaviano, Shi, Benjamin X, Al-Hamdani, Yasmine S et al.2025 · 9 citationsThe Journal of chemical physics. 2025;163(10)
Characterizing GPU Energy Usage in Exascale-Ready Portable Science Applications2505.05623v3 · William F. Godoy, Oscar Hernandez, Paul R. C. Kent et al.2025 · 3 citationsIn: Neuwirth, S., Paul, A.K., Weinzierl, T., Carson, E.C. (eds) High Performance Computing. ISC High Performance 2025. Lecture Notes in Computer Science, vol 16091. Springer, Cham
A Panoramic View of MXenes via a New Design Strategy2501.15390v1 · Noah Oyeniran, Oyshee Chowdhury, Chongze Hu et al.2025 · 1 citationarXiv
Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories.39172163 · Iyer, Gopal R, Whelpley, Noah, Tiihonen, Juha et al.2024 · 4 citationsJournal of chemical theory and computation. 2024;20(17):7416-7429
Alkali cation stabilization of defects in 2D MXenes at ambient and elevated temperatures.39069542 · Wyatt, Brian C, Boebinger, Matthew G, Hood, Zachary D et al.2024 · 66 citationsNature communications. 2024;15(1):6353
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods2406.02753v2 · Daniel Wines, Jeonghwan Ahn, Anouar Benali et al.2024 · 11 citationsarXiv
DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1-xCoxO2 delafossite.38334756 · Shin, Hyeondeok, Ganesh, Panchapakesan, Kent, Paul R C et al.2024 · 4 citationsPhysical chemistry chemical physics : PCCP. 2024;26(8):6967-6976
Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors.38211325 · Lin, Xiaobo, Tee, Shern R, Kent, Paul R C et al.2024 · 19 citationsJournal of chemical theory and computation. 2024;20(2):651-664
Machine learning-based prediction of Q-voter model in complex networks2310.09131v1 · Aruane M. Pineda, Paul Kent, Colm Connaughton et al.2023 · 5 citationsJournal of Statistical Mechanics: Theory and Experiment (JSTAT), 2023
Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state.37724730 · Reboredo, Fernando A, Kent, Paul R C, Krogel, Jaron T2023 · 1 citationThe Journal of chemical physics. 2023;159(11)
Software engineering to sustain a high-performance computing scientific application: QMCPACK2307.11502v1 · William F. Godoy, Steven E. Hahn, Michael M. Walsh et al.2023 · 1 citationarXiv
BOP-Elites, a Bayesian Optimisation Approach to Quality Diversity Search with Black-Box descriptor functions2307.09326v2 · Paul Kent, Adam Gaier, Jean-Baptiste Mouret et al.2023 · 3 citationsarXiv
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods2306.11688v2 · Kamal Choudhary, Daniel Wines, Kangming Li et al.2023 · 66 citationsarXiv
Existence of La-site antisite defects in [Formula: see text] ([Formula: see text], Fe, and Co) predicted with many-body diffusion quantum Monte Carlo.37185382 · Ichibha, Tom, Saritas, Kayahan, Krogel, Jaron T et al.2023 · 11 citationsScientific reports. 2023;13(1):6703
Ten simple rules for working with other people's code.37079492 · Pilgrim, Charlie, Kent, Paul, Hosseini, Kasra et al.2023 · 3 citationsPLoS computational biology. 2023;19(4):e1011031
Application Experiences on a GPU-Accelerated Arm-based HPC Testbed.38197035 · Elwasif, Wael, Godoy, William, Hagerty, Nick et al.2024 · 10 citationsThe proceedings of International Conference on High Performance Computing in Asia-Pacific Region (HPC Asia 2023 Workshops) : 27 February to 2 March 2023, Singapore. International Conference/Exhibition on High-Performance Computing in th.... 2023;2023:35-49
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes.36269878 · Ganeshan, Karthik, Khanal, Rabi, Muraleedharan, Murali Gopal et al.2022 · 12 citationsJournal of chemical theory and computation. 2022;18(11):6920-6931
A High-Performance Design for Hierarchical Parallelism in the QMCPACK Monte Carlo code2209.14487v1 · Ye Luo, Peter Doak, Paul Kent2022 · 7 citations2022 IEEE/ACM International Workshop on Hierarchical Parallelism for Exascale Computing (HiPar), Dallas, TX, USA, 2022, pp. 22-27
Tackling Neural Architecture Search With Quality Diversity Optimization2208.00204v1 · Lennart Schneider, Florian Pfisterer, Paul Kent et al.2022 · 2 citationsarXiv
Novel boron nitride MXenes as promising energy storage materials.35713192 · Muraleedharan, Murali Gopal, Kent, Paul R C2022 · 15 citationsNanoscale. 2022;14(25):9086-9096
Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories.35135277 · Tiihonen, Juha, Kent, Paul R C, Krogel, Jaron T2022 · 12 citationsThe Journal of chemical physics. 2022;156(5):054104
Investigating the Accuracy of Water Models through the Van Hove Correlation Function.34516134 · Matsumoto, Ray A, Thompson, Matthew W, Vuong, Van Quan et al.2021 · 16 citationsJournal of chemical theory and computation. 2021;17(10):5992-6005
Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures2107.09180v1 · Lihua Xu, Tao Wu, Paul R. C. Kent et al.2021 · 59 citationsPhys. Rev. Mater., 2021, 5, 054007
Origin of Metal-Insulator Transitions in Correlated Perovskite Metals2103.09809v2 · M. Chandler Bennett, Guoxiang Hu, Guangming Wang et al.2021 · 28 citationsarXiv
Perspectives on van der Waals Density Functionals: The Case of TiS2.33190498 · Krogel, Jaron T, Yuk, Simuck F, Kent, Paul R C et al.2020 · 20 citationsThe journal of physical chemistry. A. 2020;124(47):9867-9876
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond.33187421 · Benali, Anouar, Gasperich, Kevin, Jordan, Kenneth D et al.2020 · 29 citationsThe Journal of chemical physics. 2020;153(18):184111
Metal-insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface.33122724 · Lu, Qiyang, Sohn, Changhee, Hu, Guoxiang et al.2026 · 57 citationsScientific reports. 2020;10(1):18554
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond2007.11673v2 · Anouar Benali, Kevin Gasperich, Kenneth D. Jordan et al.2020 · 0 citationsarXiv
Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids2007.05587v1 · Fionn D. Malone, Anouar Benali, Miguel A. Morales et al.2020 · 26 citationsPhys. Rev. B 102, 161104 (2020)
BOP-Elites, a Bayesian Optimisation algorithm for Quality-Diversity search2005.04320v1 · Paul Kent, Juergen Branke2020 · 6 citationsarXiv
Effects of Surface Terminations of 2D Bi2WO6 on Photocatalytic Hydrogen Evolution from Water Splitting.32233392 · Wu, Sujuan, Sun, Jianguo, Li, Qi et al.2020 · 131 citationsACS applied materials & interfaces. 2020;12(17):20067-20074
Doped NiO: the Mottness of a charge transfer insulator2001.11436v3 · Friederike Wrobel, Hyowon Park, Changhee Sohn et al.2020 · 38 citationsPhys. Rev. B 101, 195128 (2020)
Exascale applications: skin in the game.31955678 · Alexander, Francis, Almgren, Ann, Bell, John et al.2020 · 118 citationsPhilosophical transactions. Series A, Mathematical, physical, and engineering sciences. 2020;378(2166):20190056
Proton Redox and Transport in MXene-Confined Water.31799823 · Sun, Yangyunli, Zhan, Cheng, Kent, Paul R C et al.2020 · 112 citationsACS applied materials & interfaces. 2020;12(1):763-770
Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities.31082189 · Zhan, Cheng, Sun, Weiwei, Xie, Yu et al.2019 · 154 citationsACS applied materials & interfaces. 2019;11(28):24885-24905
Edge Segregated Polymorphism in 2D Molybdenum Carbide.30785651 · Zhao, Xiaoxu, Sun, Weiwei, Geng, Dechao et al.2019 · 83 citationsAdvanced materials (Deerfield Beach, Fla.). 2019;31(15):e1808343
Interfacial and Electronic Properties of Heterostructures of MXene and Graphene1902.00776v1 · Rui Li, Weiwei Sun, Cheng Zhan et al.2019 · 90 citationsPhys. Rev. B 99, 085429 (2019)
Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO1811.01145v1 · P. Ganesh, Frank Lechermann, Ilkka Kylanpaa et al.2018 · 26 citationsPhys. Rev. B 101, 155129 (2020)
Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo.30384760 · Archibald, R, Krogel, J T, Kent, P R C2018 · 16 citationsThe Journal of chemical physics. 2018;149(16):164116
Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3.30232496 · Barnes, Taylor A, Wan, Liwen F, Kent, Paul R C et al.2018 · 14 citationsPhysical chemistry chemical physics : PCCP. 2018;20(38):24877-24884
Toward a predictive theory of correlated materials.30049873 · Kent, Paul R C, Kotliar, Gabriel2018 · 76 citationsScience (New York, N.Y.). 2018;361(6400):348-354
Double transition metal MXenes with wide band gaps and novel magnetic properties.29904773 · Sun, Weiwei, Xie, Yu, Kent, Paul R C2018 · 129 citationsNanoscale. 2018;10(25):11962-11968
Anomalous dielectric response at intermixed oxide heterointerfaces1806.08382v1 · Valentino R. Cooper, Houlong L. Zhuang, Lipeng Zhang et al.2018 · 0 citationsarXiv
In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides.29891836 · Sang, Xiahan, Xie, Yu, Yilmaz, Dundar E et al.2018 · 196 citationsNature communications. 2018;9(1):2266
Oxygen vacancy formation energies in PbTiO/SrTiO superlattice1805.10154v2 · Lipeng Zhang, Isaac Bredeson, Axiel Yael Birenbaum et al.2018 · 17 citationsPhys. Rev. Materials 2, 064409 (2018)
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