Papers

Photo-induced ferroelectricity in the quantum paraelectric SrTiO$_3$ involves the dynamical interplay between a coherently driven Ti-O stretching vibration and multiple structural degrees of freedom, including antiferrodistortive rotations, strain, and the polar mode instability. In the high-temperature cubic phase, in the absence of average antiferrodistortion, time-resolved X-ray diffuse scattering has evidenced a correlation between a photo-induced reduction in antiferrodistortive fluctuations and the emergence of ferroelectric order. Here, we complement these measurements with time-resolved elastic X-ray diffraction in the low-temperature tetragonal phase, in which antiferrodistortive fluctuations are small but a finite average rotation has set in. In this phase, we observe a long-lived reduction of the equilibrium antiferrodistortive rotation angle. A unified theory of the nonlinear lattice dynamics based on first-principles calculations describes the dynamics in both high-temperature cubic and low-temperature tetragonal phases, providing a basis for light-induced ferroelectricity in SrTiO$_3$.

By using unbiased determinant quantum Monte Carlo simulations, we investigate the interplay between superconductivity and charge density wave order in the Holstein model on a honeycomb lattice with next-nearest-neighbor hopping \(t^{\prime}\). We find that a finite negative \(t^{\prime}\) enhances \(s\)-wave superconducting pairing susceptibility near the van Hove fillings in the weak electron-phonon coupling regime, while it suppresses superconductivity and promotes charge density wave order at intermediate electron-phonon coupling strengths. The effect of \(t^{\prime}\) on a charge density wave is filling-dependent: It suppresses the charge density wave at half filling but enhances it near the van Hove singularities. A spectral analysis reveals the opening of a gap at low temperatures, highlighting the competitive relationship between superconducting and charge density wave orders mediated by electron-phonon coupling and tuned by \(t^{\prime}\).

Consider the following plaquette model from statistical physics: a lamp lies at every vertex of the triangular lattice and a switch lies at every even vertex of the (bipartite) dual hexagonal lattice. Each switch toggles the three lamps on its face. The energy of a configuration is the number of ON lamps. For the Glauber dynamics associated with the Gibbs measure defined by this Hamiltonian at any inverse temperature $\beta>0$, we show that, in any dimension $d\ge 2$, the infinite volume relaxation time satisfies \[e^{\beta^2/C}/C \le T_{\mathrm{rel}}\le Ce^{e^{C\beta}}\] for some $C>0$. Our result entails that the Gibbs measure is unique. The $e^{\beta^2}$ scaling was conjectured by Newman and Moore in 1999 and matches the behaviour of supercritical rooted kinetically constrained models such as the East model, thus recovering fragile glass phenomenology in the absence of kinetic constraints. More precisely, we show that, on a torus of side length $2^k$, when $\beta\to\infty$ and $k/\beta\to0$, we have $T_{\mathrm{rel}}=e^{2\beta k(1+o(1))}$. Quite surprisingly, however, we also prove that, on non-periodic finite domains of size $n\le e^{\beta/C}$ for large $C>0$, we have the much larger asymptotics $\ln T_{\mathrm{rel}}=\beta n^{\Theta(1)}$. The main ingredients of the proofs are new results in extremal and enumerative combinatorics and rely on renormalisation ideas for the dynamics and its groundstates also known as the Ledrappier subshift. We note consequences of our results to geometric group theory (more precisely to the complexity of the word problem for the Baumslag finitely presented group) and to ergodic theory.

In correlated materials, coexisting pockets of vastly different carrier densities raise two fundamental questions: which pocket governs the various transport coefficients, and does the conventional Nernst scaling $\nu/T \propto \mu/E_F$, originally derived for single-band systems, still hold? We address both questions in the polar semimetal EuAuBi, where a dilute electron pocket ($n_e \sim 10^{16}~\mathrm{cm}^{-3}$) coexists with a dense hole pocket ($n_h \sim 10^{21}~\mathrm{cm}^{-3}$). We find a clear hierarchy: the hole pocket dominates the longitudinal resistivity; the Hall effect crosses from electron- to hole-dominance with increasing field; the Seebeck coefficient is dominated by the electron pocket at low temperature and by both pockets at high temperature. Remarkably, the Nernst effect is governed entirely by the ultrahigh-mobility electron pocket, yielding a large low-field signal of $\sim 5~\mu\mathrm{V/K}$ near 1~T at 202~K, comparable to anomalous Nernst signals in magnetic Weyl semimetals. By analyzing the two-band thermoelectric conductivity, we show that the Nernst coefficient follows a scaling $\nu/T \propto \mu_e/{E_{F, tot}}$. This scaling originates from a compensation between the electron-to-hole conductivity ratio and the Fermi-energy ratio, establishing that the large Nernst effect is a semiclassical multiband phenomenon rather than a topological Berry-curvature contribution. This understanding advances the thermoelectric transport physics of multiband electronic systems and offers a guiding principle for low-field transverse thermoelectric design.

In strongly correlated materials such as high-temperature superconductors, the relation between charge density wave (CDW) order and magnetism remains an important unresolved problem. FeGe is the first kagome metal known to exhibit CDW order deep within an antiferromagnetic state, accompanied by an unconventional evolution of lattice symmetry. To elucidate the general conditions governing such spin-correlated CDW order, we investigate ScFe$_6$Ge$_6$, which lacks CDW order and therefore exhibits reduced involvement of charge degrees of freedom while retaining other properties of FeGe. Instead of a CDW order, ScFe$_6$Ge$_6$ undergoes a magnetic transition at $T^*$ = 195 K. Across this transition, angle-resolved photoemission and Raman spectroscopy reveal orbital-selective behavior confined to a single kagome Dirac band, together with electron-phonon and magnetoelastic coupling to an out-of-plane phonon mode. These results suggest that orbital-selective physics and out-of-plane correlations play enhanced roles in realizing spin-correlated CDW order in magnetic kagome metals.

Heterointerfaces between structurally dissimilar oxides provide a platform to exploit the interfacial mismatch in the lattice and electronic degrees of freedom to realize emergent functionalities and tunable physical properties with potential applications in oxide electronics. Here, we investigate the magnetic and electronic transport properties of symmetry-mismatched SrRuO$_3$ (SRO)/SrCuO$_2$ (SCO) heterostructure, in which a 4-nm-thick itinerant ferromagnetic metal SRO is interfaced with a planar-type antiferromagnetic insulator SCO, in comparison with a reference SRO (4 nm) film. While both the bare SRO and SRO/SCO bilayer exhibit perpendicular magnetic anisotropy (PMA), the SRO/SCO bilayer shows a pronounced enhancement in the saturation magnetization (M$_S$ $\approx$ 2.7 $\mu_B$/Ru) and effective anisotropy constant (K$_{\mathrm{eff}}$ $\approx$ 2.13 $\times$ 10$^6$ erg/cc) relative to the bare SRO film (M$_S$ $\approx$ 1.3 $\mu_B$/Ru and K$_{\mathrm{eff}}$ $\approx$ 5.25 $\times$ 10$^5$ erg/cc). Interestingly, the low-temperature resistivity upturn below 5 K arising from disorder-induced quantum corrections in bare SRO is strongly suppressed in SRO/SCO, and it exhibits Fermi-liquid-like transport ($\rho \propto T^2$) down to 2 K. Analysis of the anomalous Hall effect (AHE) reveals dominant intrinsic Berry-curvature driven electron transport in both samples, with enhanced intrinsic and skew-scattering contributions in the SRO/SCO bilayer, indicating the critical role of the interface in modifying the electronic band structure near the Fermi level. Our results demonstrate that the interface acts as an effective control knob, concurrently enhancing the magnetization, PMA, and intrinsic scattering contribution to the AHE in the SRO/SCO heterostructure, while suppressing the disorder-driven quantum corrections to transport behavior observed in the bare SRO film.

We show that a radially symmetric, nonresonantly pumped spinor exciton-polariton condensate can acquire chirality without a rotating drive, chiral geometry, or pump orbital angular momentum. Spin relaxation in a two-reservoir system shifts the reservoir-induced blueshift relative to the gain profile, creating an effective non-Hermitian chiral potential. A reduced angular-mode theory reveals tunable exceptional points and non-reciprocal coupling between counter-rotating modes. Full driven-dissipative Gross-Pitaevskii simulations show that this hidden chirality enables all-optical formation of spin-selective half-vortices.

The free energy of the Ising model on the square lattice with alternating interactions in both horizontal and vertical directions is exactly derived. This model is distinct from the checkerboard Ising model. The result includes Onsager's free energy as a special case, and also includes Lee-Yang's free energy with an imaginary field, and relates these two solutions via continuous parameters. The result includes a generalization of Lee-Yang's result to cases with four different couplings. It is also derived that each imaginary magnetic field $i\pi/2$ applied to a lattice site corresponds to a single frustrated square in its dual lattice.

Exact diagonalization of quantum lattice Hamiltonians returns floating-point eigenvalues whose accuracy is not certified: rounding error, eigensolver behaviour, and ill-conditioning can corrupt a result without warning. We present symveig, a pure NumPy/SciPy package that computes rigorous, machine-checkable enclosures of all eigenvalues of a Hermitian matrix, with an optional symmetry-sector decomposition. For a matrix that commutes with an abelian conserved quantity diagonal in the working basis (for example the total magnetization of a spin model), the package verifies each symmetry sector independently. Because each sector block is much smaller than the full matrix, this yields enclosures that are both tighter (by a factor of $3$-$9$ across system sizes $L = 4$-$12$) and dramatically faster (a wall-clock speedup of up to $130\times$ at $L = 12$) than verifying the full matrix, while never forming or diagonalizing it. Every enclosure half-width is a guaranteed upper bound on the distance from a computed eigenvalue to the nearest true eigenvalue under IEEE~754 round-to-nearest arithmetic, obtained by explicit floating-point error analysis with no heuristic slack. The implementation requires neither INTLAB nor MATLAB, bringing rigorously verified eigenvalue enclosure into the standard scientific-Python stack used in computational physics. We validate the package on $1$D Heisenberg (open and periodic), $J_1$-$J_2$ Heisenberg, and $2$D Heisenberg lattices, confirming that every computed eigenvalue is contained in its enclosure across all tested configurations.

The discovery of superconductivity in bilayer La$_3$Ni$_2$O$_7$ under pressure has sparked tremendous attention on Ruddlesden-Popper (RP) nickelates. Recently, a higher superconducting transition temperature of 96 K was reported in Sm-doped La$_3$Ni$_2$O$_7$ single crystals at $\sim$ 22 GPa. Motivated by this experimental observation, we systematically explore the crystal structure and electronic properties of La$_3$Ni$_2$O$_7$ doped with different rare-earth elements in comparison to the undoped counterpart. As expected due to the effect of chemical pressure, we find that the volume of La$_{2}$$R$Ni$_2$O$_7$ ($R=$ Pr, Nd, Sm) progressively decreases with doping from Pr to Sm. We further find a pressure-induced structural transition to tetragonal symmetry that approximately coincides with the emergence of superconductivity in all cases. This transition is characterized by the emergence of flat $d_{z^2}$ bands at the Fermi level in the electronic structure. Despite subtle distinctions in the electronic structure between undoped and $R$-doped La$_3$Ni$_2$O$_7$, an increase in the dominant planar hopping is obtained as the $R$ size decreases. In contrast, the out-of-plane hopping decreases (in spite of the $c$ lattice constant compression), due to the decrease in the apical Ni-O$_{\rm rocksalt}$ bond length. Our findings provide further microscopic insights into the effects of $R$-doping in the electronic structure of RP nickelate superconductors in connection to $T_c$.

The interplay between polar and altermagnetic orders remains largely unexplored in the broader landscape of correlated electron systems. Density functional theory (DFT) within the PBEsol + $U$ treatment propose Ca$_{3}$Ru$_{2}$O$_{7}$ as a polar altermagnet, reliant on the transformation of the experimentally reported $Bb2_{1}m$ phase to a lower symmetry $Pn2_{1}a$ structure. Here, we perform a targeted search for the $Pn2_{1}a$ phase using synchrotron X-ray diffraction on single crystals of Ca$_{3}$Ru$_{2}$O$_{7}$ and Ca$_{3}$(Ru$_{0.99}$Ti$_{0.01}$)$_{2}$O$_{7}$. No diffraction signature of the $Pn2_{1}a$ structure is detected down to 20 K within experimental limits. Through diffraction simulations, we translate this result into a quantitative upper bound on the symmetry breaking distortion amplitude, which we find to be significantly smaller than the DFT predicted distortion. Our DFT calculations further motivate dilute Ti substitution ($\lesssim 2\%$) as an alternative route to stabilize the low symmetry phase, for which we again find no clear evidence for this putative $Pn2_{1}a$ structure that hosts altermagnetism. Our findings indicate that PBEsol + $U$ over-stabilizes a $Pn2_{1}a$ distortion, and the measured bounds provide benchmark for future calculations. Ti substitution exceeding $\sim$3% reveals a chemically tunable polar altermagnetic phase within the $Bb2_{1}m$ structure and we theoretically demonstrate that the spin-splitting can be tuned by Ti substitution. By combining DFT, diffraction simulations and synchrotron X-ray measurements, our study demonstrates a general methodology to quantify subtle structural distortions that underlie emergent electronic and magnetic phases.

Fluid and charge flow through interstitial volumes among impermeable randomly placed grains in porous materials ceases to occur at a critical concentration where networks of void volumes are disrupted at macroscopic scales. This critical density for void percolation can be difficult to calculate due to the irregular shape of the void regions. We develop and implement a geometrically exact method, scaling only linearly in the system volume, for identifying the shape and size of contiguous voids. In this manner, we calculate percolation thresholds for both grain cluster percolation (where system spanning networks of overlapping grains begin to appear with increasing density) and void percolation at much higher grain concentrations where networks of interstitial volumes no longer exist on macroscopic scales. For both the former and the latter, we calculate critical concentrations for inclusions in the shape of the Platonic solids (as well as truncated icosahedra) for both aligned and randomly oriented grains. In the case of critical densities for void percolation, the accuracy of our results is significantly improved relative to prior benchmarks. We also incorporate structural disorder of inclusions by considering impermeable grains in the form of cubes subject to a series of randomly placed and oriented fracture planes to mimic aggressively fractured inclusions found in nature. As the number of sustained slices becomes large, we find that the critical porosity for void percolation tends to 5%

Hybrid lipid block copolymer membranes are promising for many applications in drug delivery, single molecule detection, in-membrane protein folding, and synthetic cells. However, rational design is difficult due to the many design parameters which determine the nano- and micron-scale morphology and properties. In this work, we propose a physically-informed framework which incorporates chemical immiscibility, hydrophobic thickness mismatch and geometric constraints to predict the morphology of hybrid membranes. For this purpose, we extend existing theory for amphiphilic monolayers to model the thickness of diblock copolymer bilayers, demonstrating that both the hydrophobic and hydrophilic block lengths determine the thickness. We identify and rationalize the four primary membrane morphologies observed: mixed, laterally phase-separated, unzipped (thick-thin coexistence), and polymer-rich. Specifically, chemical immiscibility differentiates mixed membranes from laterally phase separated membranes, and hydrophobic mismatch drives transitions to unzipped or polymer-rich morphologies. Areal density, finally, determines the crossover between unzipped and polymer-rich states. We validate our theoretical predictions using coarse-grained molecular dynamics across a broad parameter space, including multiple lipid species (DOPC, DPPC), polymer species (1,4 PBD-b-PEO, 1,2 PBD-b-PEO, PE-b-PEO), block lengths, temperatures, and compositions. The resulting phase maps unify previously reported experimental and simulation observations and enable a generic and mechanistic understanding for the effect of system parameters on the nanoscale morphology.

Although interactions are known to generate exotic phases in pseudospin-1/2 flat-band Dirac materials, it remains an open question whether higher-pseudospin Dirac cones continue to govern low-energy interaction-driven orders even without a well-defined valley degree of freedom. Here, we demonstrate a new form of inter-Dirac-cone coherence beyond the valley framework, which is realized through a staggered virtual-loop-current (SVLC) order in a partially filled pseudospin-1 Dirac flat band. Remarkably, the SVLC order continues to be driven by coherence between the pseudospin-1 Dirac cones even after the conventional valley-based description ceases to apply. The virtual loop currents are shown to originate from interaction-driven quantum fluctuations of charge densities and are found to exhibit an alternating circulation between the neighboring triangular plaquettes. The resulting spontaneous time-reversal symmetry breaking induces finite intrinsic anomalous Hall conductivity and orbital magnetization. The SVLC order is shown to be the lowest-energy solution in restricted real-space Hartree-Fock calculations in the weakly interacting regime. Our study establishes inter-Dirac-cone coherence as the organizing principle for interaction-driven orders in higher-pseudospin Dirac systems and identifies these systems as a new platform for driving exotic emergent phases beyond the valley framework.

Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

The intrinsic magnon thermal transport in the altermagnet $\alpha$-MnTe is studied by solving the three-dimensional linearized Boltzmann transport equation with the four-magnon collision matrix. Diagonalizing the collision matrix gives direct access to the relaxation eigenmodes beyond the relaxation-time approximation. We show that Umklapp scattering lifts the momentum-related zero modes of the Normal-only collision operator and substantially modifies the low-lying relaxation spectrum. Using the same collision matrix, we compute the magnon thermal conductivity tensor. The full linearized Boltzmann transport equation result exceeds the relaxation-time approximation by more than an order of magnitude at low temperature and reveals a strong transport anisotropy, with the out-of-plane thermal conductivity remaining larger than the in-plane component over the studied temperature range. A mode-resolved analysis shows that the dominant heat-carrying modes retain momentum-like character inherited from the Normal-only zero modes, and that the larger out-of-plane conductivity mainly originates from the stronger out-of-plane group-velocity contribution, rather than from a large difference in relaxation lifetimes.

We investigate Berezinskii-Kosterlitz-Thouless (BKT) transitions in one-dimensional Rydberg chains, where commensurate critical regimes associated with the melting of crystalline orders with period larger than five and incommensurate floating phases are both described by Luttinger liquid theory. The central quantity is the Luttinger liquid parameter $K$, which characterizes the universal low-energy theory and controls the relevance of perturbations driving BKT transitions. We extract $K$ using Friedel oscillations and the recently developed crosscap method introduced in Phys. Rev. Lett. 134, 076501 (2025). As benchmarks, we first apply the crosscap method to a $\mathbb{Z}_3$ dual hard-core boson chain and a spin-1 XY chain with single-ion anisotropy, obtaining BKT transition points consistent with previous results after finite-size extrapolation. We then compute $K$ in the Rydberg chain along lines with fixed correlation-oscillation period near BKT transitions. Along the commensurate period-five line, the critical values of $K$ predicted by sine-Gordon theory reveal two BKT transitions separating the disordered phase, the critical phase, and the $\mathbb{Z}_5$ crystalline phase. The results from Friedel oscillations and the crosscap method agree with each other and are further supported by energy-gap scaling and Binder-cumulant analysis. To obtain reliable values of $K$ from Friedel oscillations, we use a multi-harmonic fitting scheme throughout the analysis. Along incommensurate lines, the BKT points obtained from Friedel oscillations agree with those extracted from entanglement entropy. Finally, we show that the values of $K$ obtained from the two methods are mutually consistent inside the incommensurate floating phase.

Electric polarization is a static ground-state Berry-phase property, whereas second-harmonic generation (SHG) and shift current are dynamical optical responses. Their connection is encoded in the shift vector, whose Brillouin-zone average is governed by the band-resolved Berry-phase polarization difference between the optically connected initial and final states. Here we exploit this geometric relation in quantized formal polarization (QFP) crystals, where symmetry-quantized formal-polarization branches correspond to fractional Wannier-center sectors. First-principles screening identifies noncentrosymmetric QFP materials with giant SHG responses, including $\mathrm{InNbBr}_6$ and $\mathrm{InPS}_3$. Band-resolved Berry-phase analysis shows that their dominant optical transitions connect occupied and low-lying unoccupied states whose Wannier centers lie at distinct fractional Wyckoff positions, producing a large transition-resolved Wannier-center displacement. This displacement gives rise to a large shift vector and a dominant shift-vector-related intraband contribution to the static SHG susceptibility. Our results show that symmetry-quantized formal polarization can become optically active through transitions between fractional Wannier-center sectors, providing a symmetry-guided route to giant SHG and shift-current responses.

Adiabatically eliminating the quantum degrees of freedom in a mixed quantum-classical system produces an effective force in the classical equation of motion. The elimination can be made to any order in the adiabatic parameter, generating a series of higher order forces. By applying a sequence of near-identity unitary transformations to the quantum state, we derive a hierarchy of increasingly accurate effective actions for the classical variables. The third order Euler-Lagrange equation is non-Newtonian as the force depends on the jerk, the third order time derivative of position. We find that the third order terms induce a special kind of Kawaguchi geometry on the space of classical variables. This geometry is characterized by an almost symplectic structure and a differential line element that depends on the acceleration in addition to the velocity. Our results can be used to efficiently capture higher order nonadiabatic effects in molecular dynamics simulations.

Interest in applying data-driven approaches in manufacturing has grown significantly, particularly for mapping complex, high-dimensional relationships. The milling process is one area where predictive models can link influential parameters to surface roughness metrics prior to in situ operations. While this approach offers clear advantages, it faces challenges due to limited datasets and robustness issues in inverse design paradigms. To address these challenges, this paper proposes a machine learning (ML)-based framework for the inverse design of the surface milling process, with a focus on surface roughness as the design objective. The framework employs forward training of two ML models, a deep neural network (DNN) and a random forest (RF) ensemble, both developed using a high-fidelity synthetic dataset generated from a computational simulation framework. These trained models are integrated into a Bayesian optimization (BO) procedure to overcome the multiplicity problem arising from the many-to-one mapping inherent in the dataset. The approach identifies top-performing milling process configurations, considering both process and tool parameters, and presents them from the full solution space. The models achieve average relative errors below 5% when compared to reference results, thereby demonstrating the robustness and reliability of the proposed methodology.

Metal contacts to low-dimensional semiconductors are critical for nanoelectronics, yet a general physical description has remained elusive. We present an analytical model for metal-induced gap states (MIGS), revealing a universal scaling law governed by semiconductor dimensionality. Linking MIGS to transport observables, we provide a unified formulation of Schottky barrier height, transfer length, and contact resistance. Our model explains recent experiments on carbon nanotubes and 2D materials, clarifying the fundamental criteria for achieving scalable, low-resistance contacts.

Zero-temperature binary Bose mixtures with mass and intraspecies couplings imbalances are studied using the functional renormalisation group (FRG) framework. We find that this dual asymmetry induces a spontaneous redistribution of quantum fluctuations between the components. This effect leads to a significant divergence in the quasiparticle residues of the two species, a phenomenon not captured in mean-field treatments. Critically, our FRG analysis predicts a systematic reduction of the density-channel sound velocity with increasing asymmetry – a result that qualitatively contradicts the behaviour predicted by standard Bogoliubov theory. The ratio of the renormalisation factors is proposed as a robust quantitative probe of many-body correlations and fluctuation transfer. These findings provide a consistent non-perturbative framework for interpreting future experiments on heterogeneous mixtures.

Stochastic search processes in which agents are continuously inserted into and removed from a target search domain are fundamental to a wide class of physical and artificial systems. The theory of such non-conservative search processes is, however, much less developed than for search processes with a fixed number of agents. Recent work on the non-conservative case has characterized the fastest first-passage time (FPT) to a target, after which the search process is terminated. Here we consider the complementary problem of continuous arrival statistics to a target. In particular, we derive the full time-dependent distribution of target arrivals, which we use to show that the inter-arrival time distribution is exactly exponential in steady-state regardless of the underlying search process. Thus, counterintuitively, the arrival statistics of non-conservative search are both universal and much simpler than sequential search-and-capture processes involving a fixed number of agents. Our methods also yield an exact expression for the fastest FPT distribution with time-dependent insertion, thereby generalizing previous work on fixed-rate insertion for non-conservative search. Altogether these results have major implications for target resource accumulation, wherein the delivery of resources is counter-balanced by their downstream consumption.

Cathode lithiation occupies a chemical regime of tightly localized orbitals, narrow bandwidths, and strong electron-lattice coupling. The defining electrochemical observables (open-circuit voltage and differential capacity) are open-system, reservoir-equilibration quantities that closed-Hamiltonian quantum simulation cannot produce, set by exchange with electron, Li$^+$, and phonon baths. We present a fault-tolerant quantum algorithm that recovers them through a unitary chain-mapped Caldeira-Leggett embedding, rendering the baths Trotterizable. The resulting fourth-order Trotter step has a T-gate count polynomial in system size, validating its open-system dynamics against hierarchical equations of motion (HEOM) at strong coupling and the Lindblad limit at weak coupling. For single-carrier olivine LiFePO$_4$, a single voltage anchor on an otherwise DFT-fixed Hamiltonian places the differential-capacity peak within the $\pm5$ mV reproducibility of the experimental plateau. For multi-carrier spinel LiMn$_2$O$_4$, whose $1{:}1$ Mn$^{3+}$/Mn$^{4+}$ filling makes the inter-site Coulomb repulsion dynamically active, the same kernel yields a two-plateau voltage curve with a $125$ mV split, within $17\%$ of the observed $150$ mV. We deliver an end-to-end fault-tolerant resource estimate for such a multi-carrier, three-reservoir observable: $368$ logical qubits and $\sim3\times10^5$ T-gates per step, or $\sim1.7\times10^{12}$ T-gates for a full voltage curve (parallelizable over $\sim10^3$ trajectories), leaving the production-scale dynamical run as a milestone for future hardware. The same kernel reproduces macroscopic quantum coherence, two-band superconductivity, and the Mikheyev-Smirnov-Wolfenstein resonance without modification, placing dynamical battery chemistry and similar Hamiltonians within scope for fault-tolerant quantum simulation.

Interpreting machine-learning models has attracted increasing attention, particularly in the physical sciences, where one often seeks to understand the underlying mechanisms rather than merely make predictions. Multiple linear regression is often regarded as an interpretable alternative to more complex models, such as deep neural networks, because its predictions are expressed as explicit weighted sums of input features. However, when input features are strongly correlated, namely in the presence of multicollinearity, the learned weights can exhibit large dataset-to-dataset fluctuations and oscillatory behavior across physically similar features, making their interpretation difficult or even impossible. Although the instability of the weights under multicollinearity is well known in statistics, its consequences for physical interpretation, in particular its connection to oscillatory weights across physically similar features, have not been systematically clarified. Here, we theoretically discuss the mechanism behind this loss of interpretability by analyzing the eigenmodes of the feature correlation matrix. We show that small-eigenvalue modes associated with multicollinearity amplify fluctuations in the weights and generate oscillatory patterns that do not necessarily reflect meaningful contributions. We test this theoretical picture numerically on physics datasets and show that Ridge regularization suppresses these unstable modes, although the resulting weights must still be interpreted with caution. We further confirm the generality of our findings beyond physics by analyzing a diverse collection of publicly available datasets. Our results clarify why, in the presence of multicollinearity, physical interpretation can remain difficult even for linear regression models.

Conventional ferroelectricity arises from intrinsic lattice distortions, whereas oxygen vacancies are generally regarded as detrimental because their migration induces leakage currents and polarization degradation. However, the recently discovered ultrathin van der Waals ferroelectric Bi2SeO5 exhibits robust out-of-plane polarization switching despite its pristine crystal symmetry forbidding the corresponding displacive ferroelectric instability. Here we show that this apparent contradiction originates from confined oxygen-vacancy migration. We find that oxygen vacancies preferentially form within SeO3 units and undergo reversible low-barrier rearrangements between nearly degenerate configurations. These localized vacancy dynamics generate a large switchable out-of-plane polarization, while long-range vacancy diffusion is suppressed by substantially higher migration barriers. At a representative vacancy concentration of 2.5%, the resulting polarization reaches approximately 16 uC cm^-2, consistent with experiment. Our results identify confined oxygen-vacancy migration as the microscopic origin of ferroelectric switching in Bi2SeO5 and establish defect-enabled ferroelectricity as a general mechanism for layered van der Waals oxides.

Recent theoretical progress has established conditions under which machine learning models can efficiently predict ground-state properties of gapped local Hamiltonians when trained on quantum-generated data. Previous experimental demonstrations in this paradigm, however, have largely been limited to small systems or highly structured states, due to the difficulty of preparing many-body ground states on quantum processors. In this work, we demonstrate learning from experimental quantum data generated from approximate ground states of the two-dimensional Heisenberg XXZ model with system sizes up to 115 qubits. We construct a dataset of single-site expectation values, two-point correlations, and 12-body loop correlations across the antiferromagnetic phase. We then train neural networks on this data and show that they can accurately predict spatially resolved observables for previously unseen Hamiltonian parameters, both within the training distribution and in an out-of-distribution regime approaching the phase boundary. Our results demonstrate the practical realization of learning from quantum data for an interacting two-dimensional many-body system at scale, motivating a path toward regimes where quantum processors could provide training data beyond the reach of classical approximation methods.

There is a need to develop quantitative, high-resolution hydrogen gas (H2) permeation techniques to provide a better understanding of hydrogen-material interactions. This study aims to develop and validate a high-sensitivity H2 permeation system, which is then leveraged to systematically quantify the influence of surface condition and key testing variables (surface oxides, residual gas impurities, pressure, and temperature) on hydrogen permeation. A gas permeation system capable of operating at pressures up to 50 bar and temperatures up to 250 C was developed, incorporating high-sensitivity mass spectrometric detection and controlled surface preparation protocols. Permeation transients were analysed in a model material (annealed pure Fe) to determine hydrogen diffusivity and permeability under systematically varied surface states, oxygen contents, pressures and temperatures. Surface oxides are shown to play a dominant role in controlling hydrogen permeation at room temperature. The presence of oxide layers can severely hinder or completely suppress hydrogen uptake, with measurable permeation requiring oxide removal via pickling and Pd coating on both surfaces, or activation through hydrogen-assisted reduction at elevated temperature. Residual oxygen present prior to hydrogen exposure further reduces permeability by modifying surface boundary conditions, indicating strongly surface-controlled kinetics. Under optimised surface conditions, hydrogen transport follows bulk diffusion-controlled behaviour, with steady-state flux obeying Sieverts' law at 25 C (1-5 bar) and diffusivity and permeability exhibiting Arrhenius behaviour between 25 and 150 C at 5 bar, indicating bulk diffusion-controlled transport. The developed system resolves hydrogen fluxes as low as 1.98x10-9 mol(m2 s) and provides a robust platform for investigating surface, mechanical and environmental effects on H2 permeation.

We propose a protocol to adiabatically prepare a many-particle fractional quantum Hall fluid of bosonic ultracold atoms exploiting a time-dependent coherent coupling of a strongly interacting atomic state with a large dilute Bose-Einstein condensate. Starting from an empty cloud, atoms with well-defined angular momentum are coherently pumped into the fluid by Raman beams with a Laguerre-Gauss profile. Compared to number-conserving schemes which rely on finite-size-induced topological gaps, we identify an adiabatic path in the Fock space which avoids crossing topological phase transitions and thus maintains a sizable adiabatic gap open at all times. The efficiency of our preparation protocol is numerically assessed for typical experimental parameters up to particle numbers that largely exceed the experimental state-of-the-art. The crucial advantage of including an anharmonic confinement is finally highlighted.

Dynamical phase transitions in open quantum systems govern how non-equilibrium states relax toward a stationary state. We study these transitions experimentally using a discrete-time photonic quantum walk on a three-node graph. A tunable synthetic gauge flux and calibrated dephasing allow us to control time-reversal symmetry and the detailed balance properties of the effective Markovian dynamics. With detailed balance, we observe a first-order dynamical phase transition marked by a crossing of real Liouvillian eigenvalues. When detailed balance is broken, we observe a second-order dynamical phase transition at an exceptional point where eigenvalues and eigenvectors coalesce. By progressively reducing the dephasing strength, we track the crossover toward the quantum-coherent regime and determine that the transitions persist down to a finite threshold. Our results link Liouvillian spectral topology to relaxation criticality and demonstrate a controllable platform for engineered dissipative dynamics.