JK
Jaron T. Krogel
cond-mat.mtrl-sciphysics.chem-phcond-mat.str-elphysics.comp-phquant-phcond-mat.mes-halldensity functional theoryquantum Monte Carlo2D magnets2D materials
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, Anouar Benali, P. Ganesh +1
1 version
Preprints & journals
71 papers in the corpus · 2013–2026Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions2609.15898v1 · Aqsa Shaikh, Lubos Mitas, P. Ganesh et al.2026 · 0 citationsarXiv
Diffusion 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
Denoising Diffusion Monte Carlo Electron Densities with Physically Informed Variance Stabilization: From Fourier Filters to 3D UNETs2608.08152v1 · Kenneth O. Berard, Brenda Rubenstein, Jaron T. Krogel2026 · 0 citationsarXiv
Active space selection with self-healing diffusion Monte Carlo algorithms for periodic solids.42546285 · Spanedda, Nicole, Krogel, Jaron T, Reboredo, Fernando A2026 · 0 citationsThe Journal of chemical physics. 2026;165(5)
Thickness-Dependent Interlayer Coupling and Semiconductor-to-Semimetal Crossover in Arsenene Multilayers2606.19780v1 · Jeonghwan Ahn, Seoung-Hun Kang, Jaron T. Krogel2026 · 0 citationsarXiv
Assessing orbital optimization in variational and diffusion Monte Carlo.42029401 · Melton, Cody A, Krogel, Jaron T2026 · 0 citationsThe Journal of chemical physics. 2026;164(16)
Many-Body Benchmark of Electronic Charge and Spin Densities for Li1-xNiO2.42008821 · Ghaffar, Abdul, Zhang, Shenli, Wan, Liwen F et al.2026 · 1 citationJournal of chemical theory and computation. 2026;22(9):4346-4357
Nonmagnetic Ground State of Rutile RuO from Diffusion Quantum Monte Carlo2603.16125v1 · Jeonghwan Ahn, Seoung-Hun Kang, Panchapakesan Ganesh et al.2026 · 1 citationarXiv
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBiTe with Diffusion Monte Carlo2603.16162v1 · Jeonghwan Ahn, Swarnava Ghosh, Seoung-Hun Kang et al.2026 · 0 citationsarXiv
Multireference diffusion Monte Carlo reaches 2D materials.41006441 · Spanedda, Nicole, Benali, Anouar, Reboredo, Fernando A et al.2025 · 4 citationsScientific reports. 2025;15(1):32984
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)
Surrogate optimization of variational quantum circuits.40892917 · Gustafson, Erik J, Tiihonen, Juha, Chamaki, Diana et al.2026 · 6 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(36):e2408530122
Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo.40690273 · Lopez, Annette, Melton, Cody A, Ahn, Jeonghwan et al.2025 · 1 citationJournal of chemical theory and computation. 2025;21(15):7485-7494
Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe2 with Charge Density Wave States.40053912 · Wines, Daniel, Ibrahim, Akram, Gudibandla, Nishwanth et al.2025 · 10 citationsACS nano. 2025;19(10):9925-9935
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction.39213586 · Shin, Hyeondeok, Gasperich, Kevin, Rojas, Tomas et al.2024 · 4 citationsJournal of chemical theory and computation. 2024
Putting error bars on density functional theory.39215027 · Yuk, Simuck F, Sargin, Irmak, Meyer, Noah et al.2024 · 37 citationsScientific reports. 2024;14(1):20219
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
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions2408.10156v1 · Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee et al.2024 · 12 citationsarXiv
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBiTe with Diffusion Monte Carlo2408.03248v1 · Swarnava Ghosh, Jeonghwan Ann, Seoung-Hun Kang et al.2024 · 0 citationsarXiv
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
Exploring interlayer coupling in the twisted bilayer PtTe2404.12461v1 · Jeonghwan Ahn, Seoung-Hun Kang, Mina Yoon et al.2024 · 9 citationsarXiv
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo.38498904 · Annaberdiyev, Abdulgani, Ganesh, Panchapakesan, Krogel, Jaron T2024 · 3 citationsJournal of chemical theory and computation. 2024;20(7):2786-2797
Predictions of delafossite-hosted honeycomb and kagome phases.38391147 · Krogel, Jaron T, Ichibha, Tomohiro, Saritas, Kayahan et al.2024 · 1 citationPhysical chemistry chemical physics : PCCP. 2024;26(10):8327-8333
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
Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method.37888761 · Ichibha, Tom, Nikaido, Yutaka, Bennett, M Chandler et al.2023 · 8 citationsThe Journal of chemical physics. 2023;159(16)
Stacking Faults and Topological Properties in MnBi2Te4: Reconciling Gapped and Gapless States.37782759 · Ahn, Jeonghwan, Kang, Seoung-Hun, Yoon, Mina et al.2023 · 12 citationsThe journal of physical chemistry letters. 2023;14(40):9052-9059
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)
Emergent Magnetism with Continuous Control in the Ultrahigh-Conductivity Layered Oxide PdCoO2.37527431 · Brahlek, Matthew, Mazza, Alessandro R, Annaberdiyev, Abdulgani et al.2023 · 8 citationsNano letters. 2023;23(16):7279-7287
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
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods2306.11688v2 · Kamal Choudhary, Daniel Wines, Kangming Li et al.2023 · 66 citationsarXiv
Metastability and topology in the magnetic topological insulator MnBiTe2305.09273v1 · Jeonghwan Ahn, Seoung-Hun Kang, Mina Yoon et al.2023 · 0 citationsarXiv
Procedures for assessing the stability of proposed topological materials2305.09308v1 · Jeonghwan Ahn, Seoung-Hun Kang, Mao-Hua Du et al.2023 · 0 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
A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2.37017431 · Wines, Daniel, Tiihonen, Juha, Saritas, Kayahan et al.2023 · 16 citationsThe journal of physical chemistry letters. 2023;14(14):3553-3560
Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML.36857531 · Huang, Bing, von Lilienfeld, O Anatole, Krogel, Jaron T et al.2023 · 29 citationsJournal of chemical theory and computation. 2023;19(6):1711-1721
The role of electron correlations in the electronic structure of putative Chern magnet TbMnSn2302.01903v2 · Abdulgani Annaberdiyev, Subhasish Mandal, Lubos Mitas et al.2023 · 10 citationsnpj Quantum Mater. 8, 1-13 (2023)
Phase Transition Dynamics in a Complex Oxide Heterostructure.36563221 · Zhang, Qingteng, Hu, Guoxiang, Starchenko, Vitalii et al.2022 · 23 citationsPhysical review letters. 2022;129(23):235701
Machine Learning Diffusion Monte Carlo Energies.36317712 · Ryczko, Kevin, Krogel, Jaron T, Tamblyn, Isaac2022 · 18 citationsJournal of chemical theory and computation. 2022;18(12):7695-7701
Correlative Nanoscale Imaging of Strained hBN Spin Defects.36048915 · Curie, David, Krogel, Jaron T, Cavar, Lukas et al.2022 · 23 citationsACS applied materials & interfaces. 2022;14(36):41361-41368
A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements.35933201 · Wang, Guangming, Kincaid, Benjamin, Zhou, Haihan et al.2022 · 23 citationsThe Journal of chemical physics. 2022;157(5):054101
Magnetic measures of purity for MnBiTe2204.04268v1 · M. Chandler Bennett, Jeonghwan Ahn, Anh Pham et al.2022 · 0 citationsarXiv
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
High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method.35001633 · Bennett, M Chandler, Reboredo, Fernando A, Mitas, Lubos et al.2022 · 5 citationsJournal of chemical theory and computation. 2022;18(2):828-839
A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3.34998345 · Staros, Daniel, Hu, Guoxiang, Tiihonen, Juha et al.2022 · 45 citationsThe Journal of chemical physics. 2022;156(1):014707
Toward quantum Monte Carlo forces on heavier ions: Scaling properties.34241166 · Tiihonen, Juha, Clay, Raymond C, Krogel, Jaron T2021 · 19 citationsThe Journal of chemical physics. 2021;154(20):204111
Origin of Metal-Insulator Transitions in Correlated Perovskite Metals2103.09809v2 · M. Chandler Bennett, Guoxiang Hu, Guangming Wang et al.2021 · 28 citationsarXiv
From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides.33724850 · Cooper, Valentino R, Krogel, Jaron T, Donald, Kelling J2021 · 2 citationsThe journal of physical chemistry. A. 2021;125(18):3978-3985
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
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