AB
Anouar Benali
cond-mat.mtrl-sciphysics.chem-phphysics.comp-phcond-mat.str-elcs.DCcond-mat.othercs.ETDFTfirst-principles calculationsGraphene
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, P. Ganesh +1
1 version
W_72wjq5bu·v1published
Preprints & journals
47 papers in the corpus · 2014–2026Diffusion 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
Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species.41385401 · Mauger, N, Benali, A, Jordan, K D2025 · 2 citationsThe journal of physical chemistry letters. 2025;16(51):13102-13108
A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage.41234149 · Dumi, Amanda, Upadhyay, Shiv, Harb, Hassan et al.2025 · 1 citationThe journal of physical chemistry. A. 2025;129(47):11003-11013
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
Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br.40993166 · Khan, Danish, Benali, Anouar, Kim, Scott Y H et al.2026 · 6 citationsScientific data. 2025;12(1):1551
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)
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom2508.21339v1 · Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee et al.2025 · 0 citationsarXiv
Quantum Monte Carlo Approaches to Na Intercalation on Bilayer Graphene.41019616 · Shin, Hyeondeok, Benali, Anouar, Johnson, Christopher S2025 · 2 citationsACS physical chemistry Au. 2025;5(5):478-489
A Foundation Model for Accurate Atomistic Simulations in Drug Design10.26434/chemrxiv-2025-f1hgn/v5 · Thomas Plé, Olivier Adjoua, Léa El Khoury et al.2025 · 0 citationsChemRxiv
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals2504.07948v3 · Anouar Benali, Thomas Pl'e, Olivier Adjoua et al.2025 · 2 citationsarXiv
Capturing Correlation Effects in Positron Binding to Atoms and Molecules.39288307 · Upadhyay, Shiv, Benali, Anouar, Jordan, Kenneth D2024 · 7 citationsJournal of chemical theory and computation. 2024;20(22):9879-9893
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
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions2408.10156v1 · Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee et al.2024 · 12 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
Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr2405.05961v5 · Danish Khan, Anouar Benali, Scott Y. H. Kim et al.2024 · 6 citationsarXiv
QREChem: Quantum Resource Estimation Software for Chemistry Applications2404.16351v1 · Matthew Otten, Byeol Kang, Dmitry Fedorov et al.2024 · 7 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
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
Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study.36243533 · Lee, Gwangyoung, Hong, Iuegyun, Ahn, Jeonghwan et al.2022 · 9 citationsThe Journal of chemical physics. 2022;157(14):144703
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations.35428395 · Dumi, Amanda, Upadhyay, Shiv, Bernasconi, Leonardo et al.2022 · 8 citationsThe Journal of chemical physics. 2022;156(14):144702
Assessing the accuracy of compound formation energies with quantum Monte Carlo2204.03441v2 · Eric B. Isaacs, Hyeondeok Shin, Abdulgani Annaberdiyev et al.2022 · 6 citationsPhys. Rev. B 105, 224110 (2022)
Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions.34738824 · Ahn, Jeonghwan, Hong, Iuegyun, Lee, Gwangyoung et al.2021 · 18 citationsThe journal of physical chemistry letters. 2021;12(45):10981-10986
Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states.34580679 · Ahn, Jeonghwan, Hong, Iuegyun, Lee, Gwangyoung et al.2021 · 7 citationsPhysical chemistry chemical physics : PCCP. 2021;23(38):22147-22154
Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo.34604645 · Prayogo, Genki I, Shin, Hyeondeok, Benali, Anouar et al.2021 · 18 citationsACS omega. 2021;6(38):24630-24636
Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set.33218249 · Benali, Anouar, Shin, Hyeondeok, Heinonen, Olle2020 · 30 citationsThe Journal of chemical physics. 2020;153(19):194113
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
Taming the fixed-node error in diffusion Monte Carlo via range separation2008.10088v4 · Anthony Scemama, Emmanuel Giner, Anouar Benali et al.2020 · 18 citationsJ. Chem. Phys. 153, 174107 (2020)
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)
Competition between Hückel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study.32298116 · Hong, Iuegyun, Ahn, Jeonghwan, Shin, Hyeondeok et al.2020 · 21 citationsThe journal of physical chemistry. A. 2020;124(18):3636-3640
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)
Ti interstitial flows giving rutile TiO reoxidation process enhanced in (001) surface1909.05625v1 · Tom Ichibha, Anouar Benali, Kenta Hongo et al.2019 · 15 citationsPhys. Rev. Materials 3, 125801 (2019)
Diffusion Monte Carlo Study of the O Adsorption on a Single Layer Graphene1905.13325v1 · Hyeondeok Shin, Ye Luo, Anouar Benali et al.2019 · 16 citationsPhys. Rev. B 100, 075430 (2019)
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs.31082265 · Garniron, Yann, Applencourt, Thomas, Gasperich, Kevin et al.2019 · 173 citationsJournal of chemical theory and computation. 2019;15(6):3591-3609
Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo1904.00678v4 · Anthony Scemama, Michel Caffarel, Anouar Benali et al.2019 · 33 citationsRes. Chem. 1, 100002 (2019)
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes.30037241 · Scemama, Anthony, Benali, Anouar, Jacquemin, Denis et al.2018 · 67 citationsThe Journal of chemical physics. 2018;149(3):034108
Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes.29614856 · Song, Suhwan, Kim, Min-Cheol, Sim, Eunji et al.2018 · 102 citationsJournal of chemical theory and computation. 2018;14(5):2304-2311
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids1802.06922v2 · Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet et al.2018 · 327 citationsJ. Phys.: Condens. Matter 30 195901 (2018)
Nature of Interlayer Binding and Stacking of sp-sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study.28945968 · Shin, Hyeondeok, Kim, Jeongnim, Lee, Hoonkyung et al.2018 · 38 citationsJournal of chemical theory and computation. 2017;13(11):5639-5646
Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo1708.09424v2 · Hyeondeok Shin, Anouar Benali, Ye Luo et al.2017 · 37 citationsPhys. Rev. Materials 2, 075001 (2018)
Benchmarks and reliable DFT results for spin-crossover complexes1708.08425v1 · Suhwan Song, Min-Cheol Kim, Eunji Sim et al.2017 · 2 citationsarXiv
Embracing a new era of highly efficient and productive quantum Monte Carlo simulations1708.02645v1 · Amrita Mathuriya, Ye Luo, Raymond C. Clay III et al.2017 · 8 citationsarXiv
The Nature of Interlayer Binding and Stacking of - Hybridized Carbon Layers: A Quantum Monte Carlo Study1708.00936v1 · Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee et al.2017 · 1 citationarXiv
Optimization and parallelization of B-spline based orbital evaluations in QMC on multi/many-core shared memory processors1611.02665v1 · Amrita Mathuriya, Ye Luo, Anouar Benali et al.2016 · 7 citationsarXiv
Phase Stability of TiO Polymorphs from Diffusion Quantum Monte Carlo1607.07361v2 · Ye Luo, Anouar Benali, Luke Shulenburger et al.2016 · 80 citationsNew J. Phys. 18 (2016) 113049on Valency
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase.27334262 · Benali, Anouar, Shulenburger, Luke, Krogel, Jaron T et al.2018 · 32 citationsPhysical chemistry chemical physics : PCCP. 2016;18(27):18323-35
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions.26588310 · Benali, Anouar, Shulenburger, Luke, Romero, Nichols A et al.2015 · 78 citationsJournal of chemical theory and computation. 2014;10(8):3417-22
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