Publications | Ji Chen's Group
Publications
2026 Particle View of Many-Body Electronic Structure with Neural Network Wave Function Phys. Rev. X 16 , 31048 (2026).Integral variable-range hopping for modeling electrical transport in disordered systems Phys. Rev. Applied 26 , 024027 (2026).Empowering neural network-based quantum Monte Carlo with local pseudopotentials et al. , Nat Comput Sci 1-10 (2026).Nitrogen-doped amorphous carbon as atomically thin monolithic membrane et al. , Matter 102911 (2026).Dataset distillation for machine learning force field in phase transition regime J. Chem. Phys. 164 , 244113 (2026).Towards stable and accurate electron dynamics via neural network based time-dependent variational Monte Carlo et al. , Deep learning calculation for many-body electronic structure in condensed matter Physics 55 , 313-324 (2026).Topological invariant of periodic many body wavefunction from charge pumping simulation Hessian-informed machine learning interatomic potential towards bridging theory and experiments et al. , Examining density wave correlations in high pressure La3 Ni2 O7 through variational Monte Carlo Phys. Rev. B 113 , 125143 (2026).Permutation invariant multi-scale full quantum neural network wavefunction et al. , Variational calculations of the excited states of the charged NV-center in diamond using a hybrid functional Solid State Sciences 176 , 108269 (2026).Beyond overcomplication: a linear model suffices to decode hidden structure-property relationships in glasses 2025 Stochastic representation of time-evolving neural network-based wavefunctions J. Chem. Phys. 163 , 244107 (2025).Deep-learning electronic structure calculations et al. , Nat Comput Sci 5 , 1133-1146 (2025).Central cell corrections to shallow acceptor states in silicon including noncubic terms Phys. Rev. B 112 , 235202 (2025).Spin-Adapted Neural Network Wavefunctions in Real Space et al. , Down to one network for computing crystalline materials Nat Comput Sci 5 , 1098-1099 (2025).A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations et al. , Nat Commun 16 , 9297 (2025).Individual and Cooperative Superexchange Enhancement in Cuprates J. Chem. Theory Comput. 21 , 9364-9375 (2025).Eliminating Defect States in Monolayer Tungsten Diselenide by Coupling with a c-Plane Sapphire Surface et al. , Phys. Rev. Lett. 135 , 126201 (2025).Molecularly resolved mapping of heterogeneous ice nucleation and crystallization pathways using in-situ cryo-TEM et al. , Nat Commun 16 , 7349 (2025).Emergent Wigner phases in moiré superlattice from deep learning Commun Phys 8 , 364 (2025).Quantum Many-Body Simulations of Catalytic Metal Surfaces et al. , Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation et al. , Deep Learning Sheds Light on Integer and Fractional Topological Insulators et al. , Simulated Atomistic Growth of Amorphous Monolayer Carbon et al. , J. Phys. Chem. Lett. 16 , 6866-6873 (2025).Probing the quantum critical phase with neural network wavefunctions Phys. Rev. B 111 , 245152 (2025).Nuclear quantum effects in two-hydrogen intermediates on graphene-embedded transition metal atoms Phys. Chem. Chem. Phys. 27 , 12542-12549 (2025).ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale Systems et al. , WIREs Computational Molecular Science 15 , e70034 (2025).Predicting Macroscopic Properties of Amorphous Monolayer Carbon via Pair Correlation Function et al. , Chinese Phys. Lett. 42 , 066101 (2025).Describing Landau Level Mixing in Fractional Quantum Hall States with Deep Learning et al. , Phys. Rev. Lett. 134 , 176503 (2025).Commensurate to incommensurate transition of three-dimensional charge density waves Phys. Rev. B 111 , L161112 (2025).Towards an accurate electronic structure of single photon emitters in hexagonal boron nitride et al. , Phys. Rev. Res. 7 , L012079 (2025).Deep Learning Quantum Monte Carlo for Solids WIREs Comput Mol Sci 15 , e70015 (2025).Polycyclic Molecule Chemical Vapor Deposition of Amorphous Monolayer Carbon et al. , Advanced Functional Materials 35 , 2424751 (2025).2024 Spin-symmetry-enforced solution of the many-body Schrödinger equation with a deep neural network et al. , Nat Comput Sci 4 , 910-919 (2024).Ultracompact Electrical Double Layers at TiO2 (110) Electrified Interfaces et al. , J. Am. Chem. Soc. 146 , 33443-33451 (2024).Force and stress calculations with a neural-network wave function for solids Faraday Discuss. 254 , 529-541 (2024).Unveiling sulfur vacancy pairs as bright and stable color centers in monolayer WS2 et al. , Nat Commun 15 , 9476 (2024).In Situ Closing the van der Waals Gap of Two-Dimensional Materials et al. , J. Am. Chem. Soc. 146 , 28398-28406 (2024).Regulating Anderson localization with structural defect disorder Chinese Phys. B 33 , 107201 (2024).One-dimensional Dexter-type excitonic topological phase transition Phys. Rev. B 110 , 85418 (2024).Degree of disorder-regulated ion transport through amorphous monolayer carbon et al. , RSC Adv. 14 , 17032-17040 (2024).Imaging surface structure and premelting of ice Ih with atomic resolution et al. , Nature 630 , 375-380 (2024).Electric Polarization from a Many-Body Neural Network Ansatz Phys. Rev. Lett. 132 , 176401 (2024).Atomic-scale observation of localized phonons at FeSe/SrTiO3 interface et al. , Nat Commun 15 , 3418 (2024).A computational framework for neural network-based variational Monte Carlo with Forward Laplacian et al. , Nat Mach Intell 6 , 209-219 (2024).Variance extrapolation method for neural-network variational Monte Carlo Mach. Learn.: Sci. Technol. 5 , 015016 (2024).Origin of dielectric polarization suppression in confined water from first principles et al. , Chem. Sci. 15 , 516-527 (2024).Nanoscale one-dimensional close packing of interfacial alkali ions driven by water-mediated attraction et al. , Nat. Nanotechnol. 19 , 479-484 (2024).2023 Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations et al. , Nat Commun 14 , 6131 (2023).Phonon transition across an isotopic interface et al. , Nat Commun 14 , 2382 (2023).Spin singlet pairing of bismuth in titania The Journal of Chemical Physics 159 , 174709 (2023).Understanding the wetting of transition metal dichalcogenides from an ab initio perspective Phys. Rev. Research 5 , 23018 (2023).Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond et al. , Phys. Rev. B 108 , 045111 (2023).Hydrogen-Bond-Mediated Surface Functionalization of Boron Nitride Micro-Lamellae toward High Thermal Conductive Papers et al. , Adv Materials Inter 10 , 2202196 (2023).Tracking cubic ice at molecular resolution et al. , Nature 617 , 86-91 (2023).Graphic Characterization and Clustering Configuration Descriptors of Determinant Space for Molecules J. Chem. Theory Comput. 19 , 2282-2290 (2023).Towards the ground state of molecules via diffusion Monte Carlo on neural networks Nat Commun 14 , 1860 (2023).Disorder-tuned conductivity in amorphous monolayer carbon et al. , Nature 615 , 56-61 (2023).Towards an accurate description of one-dimensional pnictogen allotropes in nano-confinements Phys. Chem. Chem. Phys. 25 , 9256-9263 (2023).Effects of Localized Interface Phonons on Heat Conductivity in Ingredient Heterogeneous Solids et al. , Chinese Phys. Lett. 40 , 36801 (2023).Room-Temperature Metal-Catalyzed Ultrafast Gasification of Ultrathin Boron Flakes et al. , Adv Funct Materials 33 , 2210729 (2023).2022 Heteroepitaxy of semiconducting 2H-MoTe2 thin films on arbitrary surfaces for large-scale heterogeneous integration et al. , Nat. Synth 1 , 701-708 (2022).Interatomic force from neural network based variational quantum Monte Carlo The Journal of Chemical Physics 157 , 164104 (2022).Visualizing Eigen/Zundel cations and their interconversion in monolayer water on metal surfaces et al. , Science 377 , 315-319 (2022).General Analytical Nuclear Forces and Molecular Potential Energy Surface from Full Configuration Interaction Quantum Monte Carlo J. Chem. Theory Comput. 18 , 7233-7242 (2022).Ab initio calculation of real solids via neural network ansatz Nat Commun 13 , 7895 (2022).One-dimensional structures in nanoconfinement Acta Phys. Sin. 71 , 126101 (2022).Quantum Tunnelling Driven H2 Formation on Graphene J. Phys. Chem. Lett. 13 , 3173-3181 (2022).General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides et al. , The Journal of Chemical Physics 156 , 124704 (2022).The first-principles phase diagram of monolayer nanoconfined water et al. , Nature 609 , 512-516 (2022).Fermionic neural network with effective core potential Phys. Rev. Research 4 , 013021 (2022).Onset of metallic transition in molecular liquid hydrogen 2021 Measuring phonon dispersion at an interface et al. , Nature 599 , 399-403 (2021).Deep vacancy induced low-density fluxional interfacial water Phys. Rev. Research 3 , L042014 (2021).A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules et al. , The Journal of Chemical Physics 154 , 164302 (2021).Seeded 2D epitaxy of large-area single-crystal films of the van der Waals semiconductor 2H MoTe2 et al. , Science 372 , 195-200 (2021).Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries et al. , Phys. Rev. Lett. 126 , 136001 (2021).2020 The color center singlet state of oxygen vacancies in TiO2 et al. , The Journal of Chemical Physics 153 , 204704 (2020).Hydration of NH4 + in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics et al. , Phys. Rev. Lett. 125 , 106001 (2020).Synthesis of Honeycomb-Structured Beryllium Oxide via Graphene Liquid Cells et al. , Angew Chem Int Ed 59 , 15734-15740 (2020).Probing the intermolecular coupled vibrations in a water cluster with inelastic electron tunneling spectroscopy et al. , The Journal of Chemical Physics 152 , 234301 (2020).Origins of fast diffusion of water dimers on surfaces et al. , Nat Commun 11 , 1689 (2020).Small polarons and the Janus nature of TiO2 (110) Phys. Rev. B 101 , 115402 (2020).Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice et al. , Nature 577 , 60-63 (2020).2019 One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes et al. , Inorg. Chem. 58 , 15216-15224 (2019).Advances in Atomic Force Microscopy: Weakly Perturbative Imaging of the Interfacial Water et al. , Front. Chem. 7 , 626 (2019).The quantum nature of hydrogen International Reviews in Physical Chemistry 38 , 35-61 (2019).Ji Chen’s publications before 2019 2018 Sticky when wet Nature Chem 10 , 376-377 (2018).One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes et al. , Angew Chem Int Ed 57 , 11649-11653 (2018).Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2 (110) et al. , J. Phys. Chem. Lett. 9 , 4865-4871 (2018).The effect of hydration number on the interfacial transport of sodium ions et al. , Nature 557 , 701-705 (2018).The collective and quantum nature of proton transfer in the cyclic water tetramer on NaCl(001) et al. , The Journal of Chemical Physics 148 , 102329 (2018).2017 Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals et al. , J. Phys. Chem. Lett. 8 , 6009-6014 (2017).Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals Phys. Rev. Lett. 119 , 126001 (2017).Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes et al. , Angewandte Chemie 129 , 8256-8260 (2017).Double-layer ice from first principles Phys. Rev. B 95 , 94121 (2017).2016 Evidence for stable square ice from quantum Monte Carlo Phys. Rev. B 94 , 220102 (2016).Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs et al. , J. Phys. Chem. Lett. 7 , 2125-2131 (2016).Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations et al. , Chem. Rev. 116 , 7078-7116 (2016).Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling et al. , Science 352 , 321-325 (2016).Two Dimensional Ice from First Principles: Structures and Phase Transitions Phys. Rev. Lett. 116 , 025501 (2016).2015 Supercritical phenomenon of hydrogen beyond the liquid–liquid phase transition New J. Phys. 17 , 063023 (2015).Nuclear quantum effects on the high pressure melting of dense lithium The Journal of Chemical Physics 142 , 064506 (2015).Direct visualization of concerted proton tunnelling in a water nanocluster et al. , Nature Phys 11 , 235-239 (2015).2014 On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study The Journal of Chemical Physics 141 , 024501 (2014).An unconventional bilayer ice structure on a NaCl(001) film et al. , Nat Commun 5 , 4056 (2014).Real-space imaging of interfacial water with submolecular resolution et al. , Nature Mater 13 , 184-189 (2014).2013 Quantum simulation of low-temperature metallic liquid hydrogen et al. , Nat Commun 4 , 2064 (2013).Nature of proton transport in a water-filled carbon nanotube and in liquid water Phys. Chem. Chem. Phys. 15 , 6344 (2013).