{ "author": "Zhanghao Zhouyin", "author_url": "https://floatingcatty.github.io/", "papers": [ { "url": "https://floatingcatty.github.io/publication/2026-09-03-VBCSR-preprint", "title": "Accelerating Atom Simulations with Variable-Block Sparse Matrix Library", "authors": ["Zhanghao Zhouyin","Hong Guo"], "publication_year": "2026", "venue": "arXiv:2609.04397 (2026 preprint)", "doi": "10.48550/arXiv.2609.04397", "paper_url": "https://arxiv.org/abs/2609.04397", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/vbcsr/", "summary": "A distributed variable-block sparse matrix library for atomistic simulations, evaluated on block-sparse benchmarks and a million-atom-scale InP nanoparticle." }, { "url": "https://floatingcatty.github.io/publication/2026-07-07-moire-phonon", "title": "Moiré Phonon Condensation in Magic-Angle Twisted Bilayer Graphene", "authors": ["Zhanghao Zhouyin","Jyun-jie Jiang","Xianghua Kong","Hong Guo"], "publication_year": "2026", "venue": "arXiv:2607.06711 (2026 preprint)", "doi": "10.48550/arXiv.2607.06711", "paper_url": "https://arxiv.org/abs/2607.06711", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/moire-phonon/", "summary": "A softening layer-symmetric moiré phonon mode explains a structural reconstruction near the magic angle. Two A1 modes capture over 99.5% of the displacement spectral weight in an 11,164-atom supercell." }, { "url": "https://floatingcatty.github.io/publication/2026-05-20-DeePTB-optical-spectra", "title": "Deep neural network for phonon-assisted optical spectra of semiconductors at finite temperatures", "authors": ["Shengguo Yang","Shishir Kumar Pandey","Zhanghao Zhouyin","Qiangqiang Gu"], "publication_year": "2026", "venue": "npj Computational Materials 12, 268 (2026)", "doi": "10.1038/s41524-026-02137-3", "paper_url": "https://doi.org/10.1038/s41524-026-02137-3", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/deeptb/", "summary": "A DeePMD plus DeePTB workflow transfers HSE-level electronic information to large supercells to predict finite-temperature phonon-assisted optical spectra." }, { "url": "https://floatingcatty.github.io/publication/2025-09-15-NQS-impurity-solver", "title": "Neural-quantum-states impurity solver for quantum embedding problems", "authors": ["Zhanghao Zhouyin","Tsung-Han Lee","Ao Chen","Nicola Lanatà","Hong Guo"], "publication_year": "2026", "venue": "Physical Review B 113, 155123 (2026)", "doi": "10.1103/rkd8-q6yl", "paper_url": "https://doi.org/10.1103/rkd8-q6yl", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/nqs-impurity/", "summary": "A graph-transformer neural-quantum-states impurity solver for the ghost Gutzwiller quantum embedding framework, benchmarked against exact diagonalization on the Anderson Lattice Model." }, { "url": "https://floatingcatty.github.io/publication/2025-12-13-DeePTB-NEGF-devices", "title": "Deep learning accelerated quantum transport simulations in nanoelectronics: from break junctions to field-effect transistors", "authors": ["Jijie Zou","Zhanghao Zhouyin","Dongying Lin","Yike Huang","Linfeng Zhang","Shimin Hou","Qiangqiang Gu"], "publication_year": "2025", "venue": "npj Computational Materials 11, 375 (2025)", "doi": "10.1038/s41524-025-01853-6", "paper_url": "https://doi.org/10.1038/s41524-025-01853-6", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/deeptb/", "summary": "DeePTB-NEGF connects machine-learned Hamiltonians and quantum transport for over 10,000 break-junction configurations and carbon-nanotube field-effect transistors." }, { "url": "https://floatingcatty.github.io/publication/2025-12-12-DeePTB-NEGF-preprint", "title": "Deep Learning-Based Quantum Transport Simulations in Two-Dimensional Materials", "authors": ["Jijie Zou","Zhanghao Zhouyin","Qiangqiang Gu","Shishir Kumar Pandey"], "publication_year": "2025", "venue": "2025 International Conference on Modeling, Simulation & Intelligent Computing (MoSICom; IEEE proceedings)", "doi": "10.1109/MoSICom67153.2025.11398312", "paper_url": "https://doi.org/10.1109/MoSICom67153.2025.11398312", "preprint_url": "https://arxiv.org/abs/2512.11291", "research_url": "https://floatingcatty.github.io/research/deeptb-negf/", "summary": "DeePTB-NEGF couples learned tight-binding Hamiltonians with nonequilibrium Green's function calculations for graphene, h-BN and MoS2." }, { "url": "https://floatingcatty.github.io/publication/2021-05-08-LogDet-number-1", "title": "Understanding neural networks with logarithm determinant entropy estimator", "authors": ["Zhanghao Zhouyin","Ding Liu"], "publication_year": "2025", "venue": "Neurocomputing 657, 131520 (2025)", "doi": "10.1016/j.neucom.2025.131520", "paper_url": "https://doi.org/10.1016/j.neucom.2025.131520", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/logdet-entropy/", "summary": "A matrix-based logarithm-determinant entropy estimator for high-dimensional information measurements and neural-network analysis." }, { "url": "https://floatingcatty.github.io/publication/2025-02-FeRh-magnetism", "title": "Pitfalls of exchange–correlation functionals in description of magnetism: Cautionary tale of the FeRh alloy", "authors": ["Shishir Kumar Pandey","Saikat Debnath","Zhanghao Zhouyin","Qiangqiang Gu"], "publication_year": "2025", "venue": "Computational Materials Science 248, 113561 (2025)", "doi": "10.1016/j.commatsci.2024.113561", "paper_url": "https://doi.org/10.1016/j.commatsci.2024.113561", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/ferh-magnetism/", "summary": "A comparison of exchange–correlation approximations in density-functional calculations of FeRh, illustrating the sensitivity of magnetic predictions to lattice constants and functional choice." }, { "url": "https://floatingcatty.github.io/publication/2023-07-10-DeePTB-number-1", "title": "Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy", "authors": ["Qiangqiang Gu","Zhanghao Zhouyin","Shishir Kumar Pandey","Peng Zhang","Linfeng Zhang","Weinan E"], "publication_year": "2024", "venue": "Nature Communications 15, 6772 (2024)", "doi": "10.1038/s41467-024-51006-4", "paper_url": "https://doi.org/10.1038/s41467-024-51006-4", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/deeptb/", "summary": "DeePTB learns environment-dependent tight-binding Hamiltonians and enables finite-temperature electronic-property calculations in million-atom GaP systems." }, { "url": "https://floatingcatty.github.io/publication/2024-07-08-SLEM-equivariant", "title": "Learning local equivariant representations for quantum operators", "authors": ["YinZhangHao Zhou","Zixi Gan","Shishir Pandey","Linfeng Zhang","Qiangqiang Gu"], "publication_year": "2025", "venue": "ICLR 2025 (arXiv:2407.06053)", "doi": "", "paper_url": "https://proceedings.iclr.cc/paper_files/paper/2025/hash/7db2ffcbfd0bd361d47b7fa612bd2ba2-Abstract-Conference.html", "preprint_url": "https://arxiv.org/abs/2407.06053", "research_url": "https://floatingcatty.github.io/research/slem/", "summary": "SLEM: a strictly-localized equivariant neural network that predicts DFT quantum operators (Hamiltonian, overlap and density matrices) with high accuracy, strong data efficiency, and device-scale parallelism." }, { "url": "https://floatingcatty.github.io/publication/2022-02-10-ADNEGF-number-1", "title": "Automatic differentiable nonequilibrium Green's function formalism: An end-to-end differentiable quantum transport simulator", "authors": ["Zhanghao Zhouyin","Xiang Chen","Peng Zhang","Jun Wang","Lei Wang"], "publication_year": "2023", "venue": "Physical Review B 108, 195143 (2023)", "doi": "10.1103/PhysRevB.108.195143", "paper_url": "https://doi.org/10.1103/PhysRevB.108.195143", "preprint_url": "", "research_url": "https://floatingcatty.github.io/research/ad-negf/", "summary": "An end-to-end differentiable Non-equilibrium Green's Function quantum transport simulator implemented in PyTorch, providing gradients for sensitivity analysis and inverse design." } ] }