发表机构
Carnegie Mellon University（卡内基梅隆大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究提出波函数读出方法，将连续神经量子态映射为位点电荷与自旋统计，揭示莫尔TMD中ν=3的低自旋基态及电荷涨落，导向自旋ful双轨道哈伯德模型。
AI 中文摘要
量子材料的有效描述依赖于能标分离，以识别其低能自由度。当动能、晶格势和相互作用相互竞争时，这种层级结构被破坏，微观状态及其有效描述均属未知。连续神经量子态（NQS）无需投影到预设的能带、轨道或自旋上即可直接找到基态，但其微观波函数难以用有效变量解释。在此，我们引入一种波函数读出方法，将连续NQS映射到按位点分辨的电荷和自旋统计量，使有效自由度得以从微观解中涌现。聚焦于填充因子ν=3的莫尔过渡金属二硫化物，NQS揭示了自旋极化维格纳分子铁磁晶体之下的低自旋基态。尽管电荷密度保留三角形分子构型，我们的读出揭示了通过束缚最近邻双占-空穴对产生的显著电荷涨落。每个分子电荷态具有惰性的自旋单重态核心和携带自旋的边缘电子。因此，电荷和自旋涨落相互交织，位点间存在反铁磁自旋关联，这促使采用自旋ful双轨道哈伯德模型进行有效描述。更广泛地，我们的结果展示了当竞争能标阻碍可控约化时，从连续波函数到有效晶格模型的路径。
英文摘要
Effective descriptions of quantum materials rely on a separation of energy scales that identifies their low-energy degrees of freedom. When kinetic energy, lattice potential, and interactions compete, this hierarchy breaks down, and both the microscopic state and its effective description are unknown. Continuum neural quantum states (NQS) can find the ground state directly without projecting onto prescribed bands, orbitals, or spins, but their microscopic wavefunctions are difficult to interpret in terms of effective variables. Here, we introduce a wavefunction readout that maps the continuum NQS onto site-resolved charge and spin statistics, allowing effective degrees of freedom to emerge from the microscopic solution. Focusing on moiré transition metal dichalcogenides at filling $ν= 3$, the NQS reveals a low-spin ground state below the ferromagnetic crystal of spin-polarized Wigner molecules. Although the charge density retains triangular molecular motifs, our readout reveals significant charge fluctuations through bound nearest-neighbor doublon--hole pairs. Each molecular charge state has an inert spin-singlet core and rim electrons that carry the spin. Charge and spin fluctuations are therefore intertwined, with antiferromagnetic spin-correlations between sites, motivating an effective description by a spinful two-orbital Hubbard model. More generally, our results demonstrate a route from continuum wavefunctions to effective lattice models when competing scales preclude a controlled reduction.
