Quantum Many-Body Physics

In this work, we extend the class of previously introduced non-Euclidean neural quantum states (NQS) which consists only of Poincare hyperbolic GRU, to new variants including Poincare RNN as well as Lorentz RNN and Lorentz GRU. In addition to constructing the new non-Euclidean hyperbolic NQS ansatzes, we generalize the results of our earlier work regarding the definitive outperformances delivered by hyperbolic Poincare GRU NQS when benchmarked against their Euclidean counterparts in the Variational Monte Carlo (VMC) experiments involving the Heisenberg $J_1J_2$ and $J_1J_2J_3$ models. Here, using larger systems consisting of 100 spins, we find that all four hyperbolic RNN/GRU NQS variants always outperform their respective Euclidean counterpart with the same architecture. In our experiments, among the four hyperbolic NQS, Lorentz RNN stands out in particular because despite having almost three times fewer parameters, it is capable of surpassing the more complex Poincare GRU and Lorentz GRU to emerge as the best overall hyperbolic NQS ansatz on many instances involving different $J_2$ and ($J_2, J_3$) couplings. Given the findings from this work showing that the four newly constructed hyperbolic RNN/GRU NQS ansatzes are able to outperform the well-established Euclidean RNN/GRU NQS in Heisenberg spin models, we establish the utility and efficiency of the hyperbolic Poincare RNN/GRU and Lorentz RNN/GRU NQS for future variational studies of quantum many-body systems, especially those exhibiting a hierarchical structure in the form of the different degrees of nearest-neighbor interactions.

Large language models can write scientific code, but direct paper-to-program translation remains fragile when correctness depends on tacit conventions rather than explicit equations. We frame this as a knowledge-externalization problem: index choices, gauges, fermionic signs, contraction order, validation gates, and scaling constraints must be made explicit before code generation. We evaluate a multi-stage, human-in-the-loop workflow on two quantum many-body tasks. DMRG from Schollwoeck's pedagogical review serves as calibration: specification-guided implementations pass in all 16 model pairings, compared with 6/13 direct attempts, and a prose-specification ablation shows that externalized content, not LaTeX form, is the active ingredient. Pfaffian conversion of HFB states to MPS from the five-page Letter by Jin et al. serves as the stress test: the archived runs use a closed-world NumPy/SciPy/Matplotlib protocol, with no TeNPy, TeMFpy, or external implementation code supplied to the agents, so success depends on reconstructing tacit sign, gauge, ordering, and scalability conventions within a restricted dependency setting. Here the workflow yields 11/26 audited passes, while direct prompting yields none. Cross-specification transfer is asymmetric: non-GPT specifications implemented by GPT 5.5 pass 4/4, whereas GPT 5.5 specifications implemented by the tested non-GPT models fail 4/4. The contrast supports a two-bottleneck picture. Externalization resolves the first bottleneck -- paper-to-code ambiguity -- well enough to make DMRG reproducible and Pfaffian-MPS auditable. The remaining failures expose a second bottleneck in implementation-model capability. Iterative meta-specification moves this boundary but does not eliminate it. The resulting Paper-to-Program Many-Body skill is both a reusable implementation protocol and a diagnostic instrument for AI-assisted many-body programming.

Computational discovery of magnetic materials remains challenging because magnetism arises from the competition between kinetic energy and Coulomb interaction that is often beyond the reach of standard electronic-structure methods. Here we tackle this challenge by directly solving the many-electron Schrödinger equation with neural-network variational Monte Carlo, which provides a highly expressive variational wavefunction for strongly correlated systems. Applying this technique to transition metal dichalcogenide moiré semicondutors, we predict itinerant ferromagnetism in WSe$_2$/WS$_2$ and an antiferromagnetic insulator in twisted $Γ$-valley homobilayer, using the same neural network without any physics input beyond the microscopic Hamiltonian. Crucially, both types of magnetic states are obtained from a single calculation within the $S_z=0$ sector, removing the need to compute and compare multiple $S_z$ sectors. This significantly reduces computational cost and paves the way for faster and more reliable magnetic material design.

The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase observed around 130~GPa requires revisiting due to its intricate coupling of electronic and nuclear degrees of freedom. Here, we develop a first principle quantum Monte Carlo framework based on a deep neural network wave function that treats both electrons and nuclei quantum mechanically within the constant pressure ensemble. Our calculations reveal an unreported ground-state structure candidate for the broken symmetry phase with $Cmcm$ space group symmetry, and we test its stability up to 96 atoms. The predicted structure quantitatively matches the experimental equation of state and gives the closest x-ray diffraction peak-position match among the tested candidates. Furthermore, our group-theoretical analysis provides a symmetry-counting compatibility check between the $Cmcm$ structure and existing Raman and infrared spectroscopic data. Crucially, static density functional theory calculation reveals the $Cmcm$ structure as a dynamically unstable saddle point on the Born-Oppenheimer potential energy surface, demonstrating that a full quantum many-body treatment of the problem is necessary. These results shed new light on the phase diagram of high-pressure hydrogen and call for further experimental verifications.