arXiv subjects

Bo Zhan

Publications and source records attributed to Bo Zhan.

9 recordsLinked to original sources

arXiv2026

Bridging Crystal Structure and Material Properties via Bond-Centric Descriptors

Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats it as an implicit "black box". Existing machine learning (ML) models rely predominantly on geometric coordinates, forcing them to implicitly relearn complex quantum mechanics from scratch. This lack of intermediate physical features limits model interpretability and generalizability, particularly when training data is scarce. To solve this problem, we introduce MattKeyBond, a bond-centric materials database that explicitly maps the local electronic landscape and bonding interactions of materials. Building on this, we propose Bonding Attractivity (BA), a novel element-specific descriptor that quantifies the intrinsic capability of atoms to form covalent networks. By providing pre-calculated, energy-dimensional bonding descriptors, MattKeyBond transforms the implicit "black box" into physically interpretable features. This strategy relieves ML models from the burden of deducing physical laws from pure geometry, enabling accurate predictions even with limited data and seamlessly integrating electronic structure theory into modern AI workflows.

cond-mat.mtrl-sci↗

arXiv2026

Disentangling Tensor Network States with Deep Neural Network

We introduce Neural Tensor Network States ($\nu$TNS), a variational many-body wave-function ansatz that integrates deep neural networks with tensor-network architectures. In the $\nu$TNS framework, a neural network serves as a disentangler of the wave-function, transforming the physical degrees of freedom into renormalized variables with much less entanglement. The renormalized state is then efficiently encoded by a back-flow tensor network. This construction yields a compact yet highly expressive representation of strongly correlated quantum states. Using convolutional neural networks combined with matrix product states as a concrete implementation, we obtain state-of-the-art variational energies for the spin-$1/2$ $J_1$-$J_2$ Heisenberg model on the square lattice at the highly frustrated point $J_2/J_1=0.5$, for systems up to $20\times 20$ with periodic boundary conditions. Finite-size scaling of spin, dimer, and plaquette correlations exhibits power-law decay without magnetic or valence-bond long-range order, consistent with a gapless quantum spin-liquid ground state at that point.This $\nu$TNS framework is flexible and naturally extensible to other neural and tensor-network structures, offering a general platform for investigating strongly correlated quantum many-body systems.

cond-mat.str-el↗

arXiv2026

Tree tensor network impurity solver based on Cayley-tree mapping

We introduce a tree tensor network (TTN) impurity solver that enables highly efficient and accurate real-time simulations of quantum impurity models. By decomposing a noninteracting bath Hamiltonian into a Cayley tree, the method provides a tensor network representation that naturally captures the multiscale entanglement structure intrinsic to impurity-bath systems. This geometry differs from conventional chain-based mappings and yields a substantial reduction of entanglement, allowing accurate ground-state properties and long-time dynamics to be captured at significantly lower bond dimensions. Benchmark calculations for the single-impurity Anderson model demonstrate that the TTN solver achieves markedly enhanced resolution of real-frequency spectral functions, without invoking analytic continuation. This impurity solver provides a balanced, scale-uniform description of impurity physics and offers a versatile approach for real-time dynamical mean-field theory and related applications involving quantum impurity models.

cond-mat.str-el↗

arXiv2025

Solving the Hubbard model with Neural Quantum States

The rapid development of neural quantum states (NQS) has established it as a promising framework for studying quantum many-body systems. In this work, by leveraging the cutting-edge transformer-based architectures and developing highly efficient optimization algorithms, we achieve the state-of-the-art results for the doped two-dimensional (2D) Hubbard model, arguably the minimum model for high-Tc superconductivity. Interestingly, we find different attention heads in the NQS ansatz can directly encode correlations at different scales, making it capable of capturing long-range correlations and entanglements in strongly correlated systems. With these advances, we establish the half-filled stripe in the ground state of 2D Hubbard model with the next nearest neighboring hoppings, consistent with experimental observations in cuprates. Our work establishes NQS as a powerful tool for solving challenging many-fermions systems.

cond-mat.str-el↗

arXiv2025

Thermodynamics of the Hubbard Model on the Bethe Lattice

We investigate the thermodynamic properties of the Hubbard model on the Bethe lattice with a coordination number of 3 using the thermal canonical tree tensor network method. Our findings reveal two distinct thermodynamic phases: a low-temperature antiferromagnetic phase, where spin SU(2) symmetry is broken, and a high-temperature paramagnetic phase. A key feature of the system is the separation of energy scales for charge and spin excitations, which is reflected in the temperature dependence of thermodynamic quantities and the disparity between spin and charge gaps extracted from their respective susceptibilities. At the critical point, both spin and charge susceptibilities exhibit singularities, suggesting that charge excitations are not fully decoupled from their spin counterparts. Additionally, the double occupancy number exhibits a non-monotonic temperature dependence, indicative of an entropy-driven Pomeranchuk effect. These results demonstrate that the loopless Bethe lattice effectively captures the essential physics of the Hubbard model while providing a computationally efficient framework for studying strongly correlated electronic systems.

cond-mat.str-el↗

arXiv2024

Superconducting phase interference effect in momentum space

Detecting the phases of the superconducting order parameter is pivotal for unraveling the pairing symmetry of superconducting electrons. Conventional methods for probing these phases have focused on macroscopic interference effects, such as the Josephson effect. However, at the microscopic level, phase interference effects within momentum space have remained elusive due to the inherent difficulty of extracting phase information from individual momentum points. By introducing the hybridization effect between a primary band and its replica bands arising from density wave orders or other interactions, we uncover a novel superconducting phase interference effect at the intersection points on the Fermi surfaces of these bands. This effect elucidates the remarkable anomalies recently observed in the single-particle spectral function through angle-resolved photoemission spectroscopy (ARPES) in $Bi_2Sr_2CaCu_2O_{8+\delta}$ (Bi2212) superconductors. It can also emerge in twisted junctions of superconductors with coherent tunneling, offering an alternative framework for probing the relative superconducting phase through twisted superstructures.

cond-mat.supr-con↗

arXiv2023

Superconductivity in nickelate and cuprate superconductors with strong bilayer coupling

The discovery of superconductivity at 80 K under high pressure in La$_3$Ni$_2$O$_7$ presents the groundbreaking confirmation that high-$T_c$ superconductivity is a property of strongly correlated materials beyond cuprates. We use density functional theory (DFT) calculations of the band structure of La$_3$Ni$_2$O$_7$ under pressure to verify that the low-energy bands are composed almost exclusively of Ni 3$d_{x^2-y^2}$ and O 2$p$ orbitals. We deduce that the Ni 3$d_{z^2}$ orbitals are essentially decoupled by the geometry of the high-pressure structure and by the effect of the Ni Hund coupling being strongly suppressed, which results from the enhanced interlayer antiferromagnetic interaction between $d_{z^2}$ orbitals and the strong intralayer hybridization of the $d_{x^2-y^2}$ orbitals with O 2$p$. By introducing a tight-binding model for the Fermi surfaces and low-energy dispersions, we arrive at a bilayer $t$-$t_\perp$-$J$ model with strong interlayer hopping, which we show is a framework unifying La$_3$Ni$_2$O$_7$ with cuprate materials possessing similar band structures, particularly the compounds La$_2$CaCu$_2$O$_6$, Pb$_2$Sr$_2$YCu$_3$O$_8$, and EuSr$_2$Cu$_2$NbO$_8$. We use a renormalized mean-field theory to show that these systems should have ($d$+$is$)-wave superconductivity, with a dominant $d$-wave component and the high $T_c$ driven by the near-optimally doped $\beta$ band, while the $\alpha$ band adds an $s$-wave component that should lead to clear experimental signatures.

cond-mat.supr-con↗

arXiv2023

Microscopic resolution of superconducting electrons in ultrahigh-pressed hydrogen sulfide

We investigate the electronic and phonon properties of hydrogen sulfide (SH$_3$) under ultrahigh pressure to elucidate the origin of its high-T$_c$ superconductivity. Contrary to the prevailing belief that the metalized S-H $\sigma$ bond is responsible, our analysis, based on the anisotropic Migdal-Eliashberg equation and the crystal orbital Hamilton population (COHP) calculation, reveals that the H-H $\sigma$-antibonding states play a dominant role in the large electron-phonon coupling that leads to the superconducting pairing in SH$_3$. Furthermore, by partially restricting the vibration of S atoms, we demonstrate that the S-H bonds provide subsidiary contributions to the pairing interaction. These findings shed light on the importance of the previously overlooked H-H $\sigma^*$ bonds in driving high-T$_c$ superconductivity in SH$_3$ and offer insights into the relationship between metallic H-H covalent antibonding and high-T$_c$ superconductivity in other hydrogen-rich materials under high pressure.

cond-mat.supr-con↗

arXiv2021

Deep Learning based Multi-modal Computing with Feature Disentanglement for MRI Image Synthesis

Purpose: Different Magnetic resonance imaging (MRI) modalities of the same anatomical structure are required to present different pathological information from the physical level for diagnostic needs. However, it is often difficult to obtain full-sequence MRI images of patients owing to limitations such as time consumption and high cost. The purpose of this work is to develop an algorithm for target MRI sequences prediction with high accuracy, and provide more information for clinical diagnosis. Methods: We propose a deep learning based multi-modal computing model for MRI synthesis with feature disentanglement strategy. To take full advantage of the complementary information provided by different modalities, multi-modal MRI sequences are utilized as input. Notably, the proposed approach decomposes each input modality into modality-invariant space with shared information and modality-specific space with specific information, so that features are extracted separately to effectively process the input data. Subsequently, both of them are fused through the adaptive instance normalization (AdaIN) layer in the decoder. In addition, to address the lack of specific information of the target modality in the test phase, a local adaptive fusion (LAF) module is adopted to generate a modality-like pseudo-target with specific information similar to the ground truth. Results: To evaluate the synthesis performance, we verify our method on the BRATS2015 dataset of 164 subjects. The experimental results demonstrate our approach significantly outperforms the benchmark method and other state-of-the-art medical image synthesis methods in both quantitative and qualitative measures. Compared with the pix2pixGANs method, the PSNR improves from 23.68 to 24.8. Conclusion: The proposed method could be effective in prediction of target MRI sequences, and useful for clinical diagnosis and treatment.

eess.IV↗