这里放一些我做过的研究和当时的想法。欢迎交流。A few projects I've worked on, and some thoughts about them. Feel free to get in touch.
把上万个原子的结构变化投影到声子模式上，发现主要由两个集体模式描述。Projecting a reconstruction of more than ten thousand atoms onto phonon modes reveals that two collective modes account for most of it.
阅读Read ↗ 2026 · Physical Review B用神经量子态处理强关联电子的杂质模型，也研究了自洽迭代里高精度采样的开销。Using neural quantum states for an impurity model of interacting electrons, including the cost of accurate sampling in self-consistent calculations.
阅读Read ↗ 2025 · Computational Materials Science比较几种 DFT 泛函对 FeRh 结构和磁性的预测，看看结果为什么会不同。Comparing how several DFT functionals describe the structure and magnetism of FeRh.
阅读Read ↗ 2025 · ICLR在网络里加入局域性和旋转对称性的约束，预测哈密顿量、重叠矩阵等量子算符。Predicting Hamiltonian, overlap and other quantum-operator matrices using a model built around locality and rotational symmetry.
阅读Read ↗ 2025 · Neurocomputing用对数行列式构造高维熵估计器，观察神经网络训练时的信息变化。A matrix-based entropy estimator for high-dimensional data, used to study information changes during neural-network training.
阅读Read ↗ 2024 · Nature Communications从第一性原理数据学习随原子环境变化的紧束缚参数，用来计算更大材料的电子结构。Learning environment-dependent tight-binding parameters from first-principles data to calculate electronic structure in larger materials.
阅读Read ↗ 2023 · Physical Review B让 NEGF 的输运结果可以对模型参数求导，用于灵敏度分析和哈密顿量逆向设计。Computing derivatives of NEGF transport results with respect to model parameters for sensitivity analysis and Hamiltonian design.
阅读Read ↗记录 Agent 的计算步骤、参数和结果，把有用的流程导出成可以重复运行的 protocol。Recording an agent's steps, parameters and results, then exporting useful runs as reproducible protocols.
阅读Read ↗ Open source支持 MPI 的变块稀疏矩阵与乘法工具，主要用于电子结构等科学计算。Variable-block sparse matrices and multiplication across MPI processes, mainly for electronic structure and related numerical work.
阅读Read ↗完整论文见The papers are also listed under 论文Publications ↗.