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Monday 12 October

Materials Science

First-Principles Calculations of the Electron-Hole-Pair Creation Energy in Semiconductors and Dielectrics

We present first-principles calculations of the electron-hole-pair creation energy in semiconductors and dielectrics, focusing in particular on AlN, 3C-SiC, 4H-SiC, Si, and SiO2. We have employed density functional theory (DFT) to calculate the band structure, density-functional perturbation theory to obtain the phonon dispersion, and time-dependent DFT (TDDFT) to calculate the electron energy loss function (via the dielectric function). We performed full-band Monte Carlo simulations of electron thermalization for energies up to ~100 eV and calculated the average energy required to excite an electron-hole pair. We calculated pair-creation energies of approximately 12.2, 6.5, 7.3, 3.10, and 16.7 eV/pair for AlN, 3C-SiC, 4H-SiC, Si, and SiO2, respectively. These values are in good agreement with measured data, with the largest discrepancy being that of Si (about 14.9% lower than the accepted experimental value of ~3.6 eV/pair). To improve the agreement for Si, we used the GW approach and the Bethe-Salpeter equation (BSE) to calculate the quasiparticle shifts of the electronic band structure and the dielectric function, respectively. Finally, using the GW/BSE data, we calculated a creation energy of ~3.50 eV/pair. We find that the marked improvement in the accuracy of the calculated creation energy, when using the GW/BSE approach, is primarily attributable to the slight decrease in the magnitude of the electron energy-loss function when using the GW/BSE approach for energies below ~10-15 eV. Overall, it is clear that the competition between phonon emission and ionization near the intersection of the phonon scattering and ionization rates is largely responsible for determining the value of the creation energy, with the other major factor being the location and shape of the plasmon peak in the energy-loss function.
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Soft Condensed Matter

First-fracture kinetics in periodic chains: from free-energy landscapes and dynamical recrossing to absolute rates

The nearly collinear configuration of highly stretched polymer chains before fracture motivates one-dimensional models. At fixed extension, stretching one bond redistributes length among the others, coupling rupture to the whole chain. In this work, I develop a framework for fracture-healing rates in periodic Morse chains, combining deterministic theories, equilibrium simulations and a quasi-deterministic approach using equilibrium fluxes and barrier-top trajectories. Constrained-partition calculations closely reproduce simulated populations and intact-state tensions. An intact-reservoir potential of mean force (PMF) supplies the first-fracture surface probability, while recrossing corrects the attempt flux without a rate-fitted prefactor. Independent rate tests identify an operational chain-length boundary for accurate two-state kinetics; failed-return durations decrease relative to population relaxation as chains grow. Kramers-Grote-Hynes (KGH), nonlinear reactive-flux and equilibrium rates show excellent agreement in this regime. KGH predicts rates away from coexistence and a chain-dependent local activation length dominated by the barrier response. Rates decrease approximately exponentially before declining more gently for longer chains: barrier growth dominates, additional fracture sites partly compensate, and transmission varies more weakly. Beyond coexistence, long chains can fracture practically irreversibly because healing becomes too rare to observe. Projected committor crossings, where the configuration-averaged probability of reaching the fractured core first is one half, lie near site-PMF maxima, although configurations at equal bond length retain different fracture probabilities. Multiple fractures remain negligible near coexistence through at least $N=50$. The framework could supply state-dependent rates to mesoscopic fracture models of polymer networks.
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Physics and Society

Foundations for a Lens of Quantum Governance

The second quantum revolution is a revolution of information. Advances in quantum computation, communication, and sensing offer new capabilities while raising questions about how quantum infrastructures will be organised, accessed, and governed. We argue that their significance for governance lies not in transforming political principles, but in how their technical and infrastructural requirements may affect existing relationships of authority, responsibility, legitimacy, and power. This paper develops a quantum governance lens that connects governance scholarship with quantum information science, examining interactions between technical design, institutional arrangements, and infrastructural dependencies. We apply this lens to five areas: quantum computation, quantum key distribution, Quantum Byzantine Agreement, blind quantum computation, and dual-use quantum sensing. These applications illustrate how technical capabilities may influence access, trust, privacy, oversight, and accountability, while demonstrating that technical guarantees cannot resolve institutional questions independently. We conclude that quantum technologies do not necessarily introduce unique governance challenges or require entirely new governance frameworks. Rather, they provide a context in which established questions of legitimacy, accountability, and equity must be reconsidered in relation to emerging technological capabilities and institutional choices.
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Astrophysics of Galaxies

Unveiling the Hot Interstellar Medium in Nearby Galaxies with eROSITA

Diffuse X-ray emission in galaxies originates from stellar-feedback-heated gas and unresolved compact sources. We investigate its thermal component and the scaling of X-ray luminosity with star formation rate (SFR), including galaxies with very low SFRs. We analyzed eROSITA/SRG data from the four all-sky surveys (eRASS:4) for a blind, volume-limited sample of 140 galaxies within 25 Mpc from the Updated Nearby Galaxy Catalog (Karachentsev et al. 2013), cross-matched with HECATEv2 (Kyritsis et al. 2026b). Early-type galaxies were analyzed separately, while star-forming galaxies were divided into low-, medium-, and high-specific-SFR (sSFR) subsamples. We modeled the integrated X-ray spectra with thermal plasma and power-law components, stacked spectra for each subsample, and derived total and thermal X-ray luminosities. The stacked spectra show a stronger soft thermal component at high sSFR, whereas low-sSFR and early-type galaxies are increasingly dominated by the harder non-thermal continuum. For star-forming galaxies, the total 0.5-8 keV luminosity follows $\log L_X \sim 39.5 + 0.9\log\mathrm{SFR}$, with an intrinsic scatter of about 0.9 dex. The 0.5-2 keV thermal luminosity follows $\log L_X \sim 38.7 + 1.1\log\mathrm{SFR}$, with an intrinsic scatter of about 0.7 dex. The thermal luminosity remains well correlated with SFR down to $\sim 10^{-5}\,\mathrm{M}_\odot\,\mathrm{yr}^{-1}$ and is consistent with previous relations for star-forming galaxies. By contrast, the flatter and more scattered total X-ray luminosity-SFR relation suggests that unresolved X-ray binaries likely dominate at low SFR, while thermal X-ray emission remains a robust tracer of stellar feedback.
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All authors Roman Laktionov, Manami Sasaki, Elias Kyritsis, Andreas Zezas, Steven Hämmerich, Fiona Knies, Jörn Wilms, Frank Haberl, Martin G. H. Krause, Ashley Coombs, Philipp Weber, Aafia Zainab

Superconductivity

Microscopic Modeling of Interlayer Tunneling in Twisted Bilayer Cuprates

The field of twistronics, recently extended to twisted bilayer cuprate systems, has generated considerable interest due to the prediction of $d+id'$ states close to a $45^\circ$ twist, as suggested by multiple experimental probes. Theoretical studies of these systems using a variety of models and many-body theoretical techniques have revealed multiple competing order parameters. The large variability in experimental results and theoretical predictions demands an accurate microscopic model for these systems, in particular a more realistic description of the interlayer tunneling. In this study, we fit the in-plane hopping and compute the interlayer tunneling amplitudes by calculating the orbital overlap between $d_{x^2-y^2}$ wave functions at each site of the twisted square-lattice model. We observe sign-changing tunneling amplitudes, a strong twist-angle dependence of the direct tunneling term, and long-range tunneling amplitudes that often dominate over direct tunneling. We investigate the band structure, Fermi surfaces, and spectral functions in comparison with those obtained from the phenomenological model and find a substantial redistribution of spectral weight that modifies the competition between different superconducting ground states. We determine the phase diagram as a function of twist angle, filling, and direct tunneling strength, which is controlled by the $c$-axis distance between the monolayers, and observe a reduction in the region of time-reversal-symmetry-breaking (TRSB) $d+id'$ states compared with the phenomenological model. Finally, we investigate the Josephson critical current across the phase diagram and find strongly suppressed critical currents close to a $45^\circ$ twist, consistent with experimental observations.
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All authors Siddhant Panda, Andreas Kreisel, Laura Fanfarillo, P. J. Hirschfeld

Mathematical Physics · Cross-listed from math.FA

Semiclassical Moser–Trudinger type inequalities for orthonormal families in $\mathbb{R}^2$

For $H^1(\mathbb{R}^2)$-orthonormal families $\{u_n\}_{n=1}^N$ with one-body density $\rho=\sum_{n=1}^N |u_n|^2$, we prove the whole-space endpoint Moser–Trudinger inequality $$ \int_{\mathbb{R}^2}\frac{e^{4\pi\rho(x)}-1-4\pi\rho(x)}{\rho(x)}\,dx \le C\left(N-1+\int_{\mathbb{R}^2}\rho(x)\,dx\right), $$ where the integrand on the left-hand side is defined to be zero on $\{x: \rho(x)=0\}$. We develop a heat-semigroup refinement of Rumin's density method to treat both the endpoint coefficient $4\pi$ and the whole-space setting. Our inequality is sharp in two respects: the optimality of the coefficient $4\pi$ and the linear growth in the rank $N$. Moreover, through a semiclassical analysis of the density generated by normalized Dirichlet eigenfunctions, we establish the collective asymptotic behaviors of the quantities appearing in the inequality in various regimes. These semiclassical behaviors show that the rank-dependent term $N-1$ on the right-hand side is indispensable.
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Fluid Dynamics

Second-order fluids and the choice of objective derivative

We generalize the second-order fluid constitutive model to accommodate a range of possible frame indifferent time derivatives. Using the Gordon–Schowalter derivative, which contains the upper-convected, lower-convected, and corotational (Jaumann-Zaremba) derivatives as subsets, we show how the subjective choice of derivative may change model predictions and we identify features that remain universal independent of this choice. Writing these models in terms of generic coefficients is non-universal and may lead to misinterpretations of flow predictions. However, writing the models in terms of zero-shear material functions or terminal relaxation time reveals universal and robust representations.
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Strongly Correlated Electrons

Mutual information across the commensurate–incommensurate crossover and near the Kosterlitz–Thouless point of the spin-$\tfrac12$ $J_1$–$J_2$ Heisenberg chain

What quantum mutual information adds to conventional correlation functions is often unclear. We study the spin-1/2 $J_1$-$J_2$ Heisenberg chain, using DMRG on infinite chains and periodic rings and an SU(2) decomposition of the mutual information into correlation channels. For singlet ground states the two-site mutual information is an exact function of the spin correlator, so any additional content must come from blocks. In the dimerized phase, blocks resolve bond-energy correlations in the SU(2)-scalar channel without an independent asymptotic length: singlet and triplet correlation lengths agree to about 1%. The scalar channel dominates block mutual information at large distances in the commensurate regime up to $J_2/J_1=0.40$, but falls to a few percent beyond the disorder point, which coincides numerically with the Majumdar-Ghosh point $J_2/J_1=1/2$; the structure-factor peak splits only at the Lifshitz point $J_2/J_1=0.520622(2)$. On the gapless side we compare block mutual information on rings extrapolated to infinite size with the two-interval prediction of SU(2)$_1$ conformal field theory across the Kosterlitz-Thouless point $J_2/J_1=0.241167$. There, for block lengths $l\le6$, the correction decays as $l^{-p}$ with $p=1.96$-$2.07$, and any logarithmic term is at least 60 times smaller than in the Heisenberg chain. Expanding in the marginal coupling (from level spectroscopy) the first-order coefficient is consistent with $l^{-2}$ scaling and the second-order coefficient is positive for $x\le1/4$, suggesting that the mutual information relative to the field-theory value becomes stationary at the KT point for large blocks. The scalar-channel share approaches 1/4 at small cross ratio $x$, as expected from SO(4) symmetry; under two stated assumptions its first-order response to the coupling is $(3/8)\ln x-5/8$ at small $x$, matched by the $l=4$ data within 1-3% at $x\le1/9$.
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Plasma Physics

QUARZ: a quasi-static particle-in-cell code with non-uniform radial grids for plasma wakefields

We present a quasi-static particle-in-cell scheme for beam-driven plasma wakefields in cylindrical geometry that works on an arbitrary non-uniform radial grid. The field equations are discretized with hat-function finite elements and conservative finite volumes on any monotone set of radial nodes, and the transverse magnetic field is obtained explicitly, without iterations, following Baxevanis and Stupakov. An optional azimuthal mode $m=1$ describes beam offsets, tilts and hosing. The discretization keeps the discrete Gauss law exact, deposits a uniform plasma exactly on every node including the axis, and remains second-order accurate on smoothly stretched grids. Resolution can therefore be placed where the physics needs it. For a tightly focused witness beam that pulls the plasma ions onto the axis, a grid that is fine only near the axis gives the same near-axis fields as a uniform grid with the same axis resolution, with thirty times fewer cells and in thirty times less computing time. Such a grid also resolves the singular closure of a cold-plasma bubble, which a uniform grid hides by smoothing it over one cell; smoothing the plasma sources over a fixed length, chosen independently of the grid, regularizes the closure and makes the wake behind it converge. The scheme is implemented in the open-source C++/Kokkos code QUARZ (Quasistatic Arbitrary-resolution RZ), which runs on CPUs and GPUs and uses MPI with a pipelined decomposition along the co-moving coordinate. Simulations of the self-modulation of the AWAKE proton bunch agree with the three-dimensional code HiPACE++. QUARZ is, to our knowledge, the first production-grade simulation code in plasma physics that is zero-touch: all of its source code, tests and documentation were written by an AI agent directed by a physicist who did not write a single line of the code.
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Instrumentation and Methods for Astrophysics

Initial Performance Tests of MASTA for Wide-Field Narrowband Imaging

Wide-field narrowband imaging provides an efficient approach for mapping low-surface-brightness line emission over large angular scales. We present initial performance tests of Multi-Application Survey Telescope Array (MASTA) for narrowband imaging. Using commissioning data obtained with the QHY461 and COSMOS-8K cameras, we characterize the basic reduction procedure, photometric calibration, image quality, and point-source detection limits. The measured surface-brightness and point-source detection limits become deeper with increasing exposure time, roughly following the expected background-limited scaling. Under the current observing and reduction conditions, the COSMOS-8K camera generally reaches deeper surface-brightness limits, particularly in the red filters, while QHY461 has smaller pixel size and provides better sampling of the telescope point spread function (PSF). As demonstrations, we perform continuum subtraction for the nearby galaxy M106 and the supernova remnant Cygnus Loop using adjacent narrowband filters and reveal the H{\alpha} and [O III] structures in M106 and filamentary structures in the Cygnus Loop. We further compare the MASTA surface brightness H{\alpha} map of M106 with an independent SITELLE measurement. After accounting for [N II] contamination and the wavelength-dependent response of the 6544 Å filter in the f /1.7 converging beam, the corrected median ratio is 0.973. These tests indicate that MASTA is a promising facility for wide-field narrowband imaging. Further improvements in calibration frames, including flux calibration, field-dependent bandpass characterization, and spatially varying PSF modeling and matching will be required for quantitative studies of diffuse ionized gas.
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All authors Mingxuan Xu, Jiang-Tao Li, Li Ji, Chen Zhang, Yantian Zhu

High Energy Astrophysical Phenomena

Double Detonations on a Moving Mesh with $\texttt{Cattails}$: Characterizing Early Reddening in SNe Ia

Type Ia supernovae are useful as cosmological distance indicators and are significant sources of chemical enrichment in galaxies, but much about their origins remains uncertain. The double detonation explosion mechanism is one promising model for these transients. We present a suite of thermonuclear hydrodynamic double detonation models of sub-Chandrasekhar mass white dwarfs spanning thin to thick helium shells. Thin shell models produce light curves and spectra consistent with normal Type Ia supernovae, and thicker shell models have early time luminosity bumps from radioactive ashes in the shell and early reddening in color sometimes observed in peculiar Type I supernovae. The reddening is due to line blanketing from heavy elements produced in the shell detonation encompassing the central emission. We perform the computations using $\texttt{Cattails}$, a moving mesh nuclear hydrodynamics code introduced in this work. After carrying out subsequent radiative transfer calculations using the $\texttt{Sedona}$ code, we relate the time of early reddening to the mass of the initial helium shell. We also consider how the relation changes as a function of total mass as well as how the peak brightness depends on the total mass. Finally, we provide a series of fitting functions that can be used to estimate the mass of the shell consistent with an observation of reddening in the early color evolution of a type Ia supernova.
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Statistical Mechanics

Mutual linearity from classical response theory

We unify known mutual-linearity relations for Markov jump processes and chemical reaction networks within a common framework based on classical finite-response theory. In a Markov jump process, an exact finite-response identity shows that all stationary probability changes share a common factor when the rates of one edge change. Eliminating this factor gives the relations between probabilities, observables, and currents, even far from equilibrium. We also explain how the same argument applies when one coefficient of a linear system changes and recovers the known relations in Laplace space and between stationary complex activities in chemical reaction networks.
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Quantum Physics

Thermal aliases in quantum noise: sampling clocks and pulse widths

Can collective quantum-noise measurements distinguish different mode temperatures from one common temperature when the coupling spectrum is unknown? For stationary Gaussian oscillator environments, we derive a sharp bandwidth threshold for an exact thermal alias on the integer-time sampling lattice. The threshold depends on temperature order through the quantum response. For frequencies within the first alias period, fixing sufficient integer-time correlations makes one additional fractional-time fluctuation observation enough to exclude every common-temperature fit. A calibrated second pulse width provides another route through the same collective port: both widths must probe one spectrum and retain their measured variance scales. For a specified two-mode example, continuous-frequency certificates cover all common temperatures and uncertainty in a shared pulse ramp. A binary-readout protocol combines randomly interleaved matched references with collective-variance and coherence checks to handle Gaussian oscillator loss and predictable readout drift. The selected fractional-clock and two-width designs require approximately $3.8\times10^7$ and $1.6\times10^8$ outcomes for at most 5% type-I error and at least 95% power on the stated alternative class. These theoretical and numerical acquisition guarantees assume independently validated preparation, spectral support and control specifications; validation costs are additional. The result identifies which new observation makes thermal-model testing informative when mode-resolved access is unavailable.
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High Energy Physics (Theory)

Out-of-time-order hydrodynamics and scrambling

Hydrodynamics as an effective field theory (EFT) has been immensely successful for predicting the behaviour of time-ordered correlation functions in the long-time, large-distance regime. In this paper, we analyse the predictions of hydrodynamics for scrambling as probed by out-of-time order correlators (OTOCs). To do so, we consider an all-derivative order generalisation of the Schwinger-Keldysh EFT of hydrodynamics extended to a four-fold time contour required to capture OTOCs. A crucial ingredient of the construction is a local SL(2,R) symmetry, which has previously been suggested as a mechanism for scrambling. We also derive this exact EFT from the microscopic formulation of the maximally chaotic low-temperature limit of the SYK lattice, thereby determining all transport coefficients for this model. As a novel application, we compute the OTOC of energy currents, find that its exponential growth saturates the chaos bound, and match it to expectations based on a shockwave (or scramblon) effective description. Our work shows that the universality of hydrodynamics degrees of freedom extends beyond traditional time-ordered correlators to more complex observables such as OTOCs.
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All authors Marta Bucca, Akash Jain, Márk Mezei, Alexey Milekhin

Quantum Physics

Geomagic Square Representation of a Real AME$(4, 6)$ State

Seeking a pictorial representation of four-party absolutely maximally entangled (AME) states of local size six, we independently construct a real AME$(4,6)$ state from a table of signed Pauli matrices. Its two-unitary matrix has $60$ nonzero entries, equal to $1$ or $\pm 1/\sqrt{2}$. A locally equivalent representative yields a genuine geomagic square, where every row, column and main diagonal tiles a hexagon and all $36$ pieces are pairwise non-congruent. Colors, shapes and hatching retain the full tensor, allowing its reconstruction from the picture.
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Statistical Mechanics · Cross-listed from math.PR

Iterated Graph Systems (III): Alexander-Orbach conjecture on hierarchical lattices

Can the Alexander-Orbach conjecture hold on hierarchical lattices? We construct Gromov-Hausdorff-Prokhorov scaling limits of critical percolation clusters on hierarchical lattices in the chemical metric and determine the typical spectral dimensions of the associated diffusions. These dimensions are dense in $(1,2)$; however, outside a narrow region in dimension space, we prove that the Alexander-Orbach conjecture fails on every hierarchical lattice under consideration.
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Quantum Physics

Direct polarisation-state reconstruction with a temporal pointer: accessible states, resolution and optimal coupling

Weak measurements are used to amplify small signals, to address foundational questions, and to characterise quantum states without tomography. In direct state reconstruction each amplitude of the state vector is proportional to a single complex weak value, which for a temporal pointer is read from the mean arrival time and the mean frequency of the postselected pulse. Such an experiment requires three quantities to be fixed, the coupling, the angular resolution demanded of the reconstruction, and the set of states over which the method remains usable, and these are commonly set by the available apparatus rather than derived. We derive all three for a Gaussian temporal pointer and an arbitrary postselection state. The states that cannot be reconstructed form a spherical cap centred on the state orthogonal to the postselection, whose geodesic half-angle follows from the largest of three independent thresholds and involves no adjustable parameter. Two states are distinguishable only if they differ by more than a minimal step fixed by the coupling, by the number of incident photons and by the sensitivity of the weak value along the path followed. For an inversion at first order in the coupling the systematic and statistical errors are opposed and fix an optimal coupling that varies as the inverse sixth root of the number of incident photons, whereas an exact inversion at finite coupling removes the systematic error, the remaining bound being one on the two-centroid readout rather than on the inversion, since below an amplitude equal to a quarter of the coupling two states give the same pair of centroids while their profiles differ. These results allow a direct reconstruction experiment to be dimensioned before the apparatus is assembled.
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Chemical Physics

Exact Gaussian–Hermite closure of the mapping quantum–classical Liouville equation

Liouville equation contains an excess coupling term in addition to the Poisson bracket. Neglecting this term yields the Poisson bracket mapping equation (PBME). We expand the mapping dependence of the density in Hermite functions about the Gaussian factor common to all physical mapping densities. In this basis, the excess coupling term acts purely as a raising operator and exactly cancels the raising contribution generated by the back–reaction force. Consequently, the exact dynamics does not generate higher Hermite orders and closes on a finite, sparse system of equations for the coefficient fields. Within the physical sector, these equations reduce to the subsystem quantum–classical Liouville equation. In contrast, the PBME retains the raising contribution of the force, modifying the back reaction within the physical sector while continuously generating higher Hermite orders. For Tully's dual avoided crossing model, direct propagation of the coefficient equations confirms this finite closure and agrees with independent solutions of the subsystem equation. Comparison with converged full quantum dynamics further shows that, across all regimes examined, the PBME is less accurate than the quantum–classical description for populations, coherences, and momentum distributions.
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Strongly Correlated Electrons

Magnetic properties and excitation spectrum of the S = 1/2 three-legged spin ladder, LiMoOP2O7

We report a comprehensive experimental study including density functional theory calculations detailing the magnetic ground state of the $S = 1/2$ Mo$^{5+}$ pyrophosphate, LiMoOP2O7, and its magnetic excitations. Neutron powder diffraction measurements confirm the $P2_1/n$ structural model which is comprised of a three-legged ladder of distorted Mo$^{5+}$ octahedra. Magnetometry and specific heat reveal a long-range magnetic ordering transition at $T_\textrm{N} = 3.5$~K and a field-induced transition at $\mu_{0}$H$_\textrm{c}$ = 1 T. This zero-field long-range magnetic order was determined to be a commensurate $\kappa = 0$ order with an ordered moment that is reduced from the full $S = 1/2$ magnetic moment by 30%. Through inelastic neutron scattering measurements and density functional theory calculations, we define the minimal microscopic model and resolve the spin Hamiltonian up to the seventh leading exchange parameter, resulting in a model with dominant antiferromagnetic leg interactions, weaker ferromagnetic rung interactions, and a significant interlayer ferromagnetic coupling.
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All authors Aly H Abdeldaim, Alexander A. Tsirlin, Jacques Ollivier, Clemens Ritter, Robin S. Perry, Lucy Clark, Gøran J. Nilsen

Quantum Physics

Geodesic steering for rapid dissipative entanglement distribution

We describe an optimal-control strategy designed to accelerate the dissipative preparation of complex, highly entangled quantum many-body states. Analogous to optimal steering of isolated quantum systems, our scheme identifies control pulses that guide the evolution of open quantum systems along trajectories of instantaneous steady states while minimizing leakage resulting from non-adiabatic transitions. In many cases of interest, these control parameters can be derived analytically and without the need for computationally expensive numerical simulations of the full many-body master equation. We apply this technique for the preparation of bi- and multipartite entangled states in qubit systems coupled to a common photonic waveguide or a distributed squeezed reservoir. In both scenarios, our optimal-control strategy significantly outperforms the bare relaxation dynamics after a quench, reducing preparation times of near-maximally entangled states by orders of magnitude. This drastic speedup makes dissipative entanglement distribution protocols compatible with high-fidelity quantum information processing applications and illustrates more broadly the potential of leakage minimization for accelerating reservoir-engineering schemes.
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All authors Keshav Venkataraman, Pablo Martinez-Azcona, Marko Ljubotina, Adrian Parra-Rodriguez, Peter Rabl

Materials Science

Trust-Limited Machine-Learning-Accelerated Nudged Elastic Band Calculations for Small-Polaron Hopping in Rutile TiO2

Nudged elastic band (NEB) calculations of small-polaron hopping are demanding because nuclear motion is coupled to a self-consistent localized electronic state. Near the charge-transfer region, slow self-consistent-field convergence, localization switching, and competing electronic solutions complicate surrogate-assisted optimization. We develop a Gaussian-process-assisted NEB workflow for this regime and demonstrate electron small-polaron hopping in rutile TiO2 using spin-polarized density functional theory with a Hubbard U correction (DFT+U ) with SIESTA. A joint energy-force Gaussian process (GP) with a Matérn covariance model advances the elastic band, while active-atom root-mean-square and maximum-atom displacement limits constrain surrogate motion relative to evaluated configurations. Reaching these limits triggers first-principles sampling without requiring full surrogate convergence. Three independently DFT-verified 96-atom [001] calculations using 11, 13, and 15 images and different surrogate settings and GP parameterizations yield barriers of 0.1645, 0.1637, and 0.1640 eV, respectively, spanning 0.793 meV. In the 15-image calculation, repeated central-image sampling activates a separately calibrated local GP during surrogate optimization. Final full-band DFT verification gives a maximum projected NEB force of 0.0346 eV/Å. A 324-atom calculation yields a lower barrier of 0.1302 eV, indicating supercell sensitivity and demonstrating feasibility at larger GP observation dimension. The workflow combines controlled surrogate extrapolation, targeted charge-transfer-region interpolation, and independent DFT verification to obtain polaron migration pathways, emphasizing reproducible barriers and full-band force convergence.
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Chaotic Dynamics · Cross-listed from math.AP

Limit cycles govern wave energy accumulation in space-time-varying materials

We study the amplification and concentration of wave energy in smooth, periodic space-time media through the dynamics of the characteristic curves of the associated wave equation. In an impedance-matched setting, we show that stable limit cycles attract neighbouring characteristics, focusing the wave energy density. The exponential attraction rate is estimated analytically from the system's Lyapunov exponent. We further show that the attraction of characteristics and energy accumulation persist under a range of nonperiodic perturbations. Finally, we present a Floquet-Fourier numerical method for computing stable and unstable limit cycles and their attraction rates. Throughout, we exemplify the results using the example of modulation given by a superposition of travelling waves, revealing saddle–node bifurcations where limit cycles may appear depending on the relative wave speeds. Full-wave simulations confirm that the characteristic mechanism continues to describe energy accumulation beyond the impedance-matched case.
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High Energy Physics (Phenomenology)

Invisible Decays of the $Z$ in Portal Matter Models at Tera-Z

Searches for new contributions to the invisible width of the $Z$, $\Delta\Gamma_{inv}$, can be used to provide model-dependent constraints on new physics that may arise from an unknown dark sector. In the vector portal setup considered here it is shown that loops of portal matter (PM) fields, having both Standard Model (SM) and dark sector quantum numbers, can lead to new contributions to $\Delta\Gamma_{inv}$ that satisfy current experimental constraints while being simultaneously accessible to measurements at the future Tera-Z. Such PM fields, which here take the form of vector-like fermions, are well known to be able to induce kinetic mixing (KM) between the SM and dark photons (DP) at low energies. This analysis is performed within a simplified version of a previously examined `$E_6-$like' setup that predicts a calculable value for the strength of KM in a phenomenologically interesting range. On the other hand, owing to the constraint on the invisible branching fraction of the Higgs, the tree-level mixing of the SM and a weak isosinglet dark Higgs fields yields a value of $\Delta\Gamma_{inv}$ which is far too small to be observable. A similar result holds for the shift in the $Z$'s invisible width induced by the mass and/or KM of the $Z$ with the light DP which then subsequently decays to dark matter. On the other hand, PM models wherein the light dark Higgs carries a significant admixture of a $T_3\neq 0$ weak isospin component are shown to already violate existing $\Delta\Gamma_{inv}$ constraints in the absence of parameter tuning. Future measurements of $\Delta \Gamma_{inv}$ can thus play an important role in providing indirect constraints on dark sector interactions and PM model building, in particular, on PM loops not necessarily associated with the generation of KM of the DP with the corresponding SM field.
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High Energy Physics (Phenomenology)

Chiral partners of strange doubly heavy baryons: Mass relations and decay predictions after the 2026 LHCb discoveries

Three spectacular LHCb measurements in 2026—the observations of $\Omega_{cc}^{+}$, $\Xi_{cc}^{+}$, and the beauty-strange structure $B_{s0}^{*}(5700)^0$—make possible an experimentally constrained analysis of chiral partners of strange doubly heavy baryons. The doubly charmed masses test the earlier Ma–Harada prediction and support a compact, internally S-wave $cc$ color source. We combine this comparison with the heavy-quark–diquark hyperfine relation and with chiral gaps from the theory of chiral doublers, to construct consistent $ccs$ and $bbs$ parity multiplets and a conditional extension to $bcs$. Under meson-to-baryon parity-gap transfer, the $349$ MeV input from the $D_s$ sector gives negative-parity $ccs$ targets near $4.075$ and $4.183$ GeV. The separate $332$ MeV input from the $B_s$ sector fixes the $bbs$ partner masses relative to their unknown ground-state mass, conditional on the new beauty-strange state's chiral-partner assignment. We relate the differences of hyperfine splittings in the two parity sectors of mesons and baryons, and identify equal reduced single-pion widths, an E1 reduced-width ratio $1:8:4:5$, and a kaon selection rule whose leading predictions contain no new transition parameters. Absolute widths are estimated by matching the published Bardeen–Eichten–Hill and Harada–Rho–Sasaki meson calculations to a common convention. In the reference calculation, all members of the predicted $ccs$ and $bbs$ multiplets are narrow. In the proposed $\Omega_{QQ}\pi^0$ and $\Omega_{QQ}\gamma$ searches at LHCb, these states are expected to produce peaks dominated by detector resolution, allowing their masses and decay patterns to be investigated even when their intrinsic widths remain unresolved. The upper charm state is above kaon threshold but protected in the spectator limit.
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High Energy Physics (Phenomenology)

Event Generation for Neutrino and Muon DIS at the LHC

Neutrinos and muons produced in the forward direction of LHC collisions and detected by the FASER and SND@LHC experiments enable a comprehensive deep-inelastic scattering (DIS) programme, covering both neutral and charged currents, at TeV energies. This programme aims to provide stringent constraints on proton and nuclear structure as well as on hadron fragmentation, and to offer novel insight into neutrino interactions at the highest energies achieved in a laboratory. Realising this potential requires accurate and precise simulations of neutral- and charged-current DIS. We systematically compare the predictions of NLO general-purpose Monte Carlo (MC) event generators for neutrino- and muon-initiated DIS at the LHC (Sherpa, Herwig7, and POWHEG) against analytical structure-function calculations (YADISM) and dedicated neutrino simulation packages (GENIE, NuWro, GiBUU). Within this framework, we quantify the role of higher-order QCD corrections, (nuclear) parton distribution functions (PDFs), parton shower and hadronisation modelling, and QED radiation both for inclusive observables and for the FASER fiducial selections. We also present representative applications to the FASER neutrino programme: comparisons with its most recent data from the emulsion and electronic sub-detectors, a study of strange PDF sensitivity in the dimuon final state, and predictions for charged-hadron production in semi-inclusive DIS. Our analysis highlights the agreement of modern event generators for inclusive and differential DIS observables once common settings are adopted, while differences remain for observables sensitive to the hadronic final state.
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All authors Paulina Hernandez-Sainz, Felix Kling, Jelle Koorn, Juan Rojo

Mathematical Physics · Cross-listed from math.AP

Regularity theory for lattice based harmonic maps and low temperature Gibbs measures of the spin-$O(N)$ model

The purpose of this note is twofold. First, we revisit the classical regularity theory of harmonic maps in the setting of maps defined on a lattice $\mathbb{Z}^d$ instead of $\mathbb{R}^d$ or some other manifold. The target space of our harmonic maps will be spheres $\mathbb{S}^{N-1}, N\geq 2$. A harmonic map $\sigma : \mathbb{Z}^d \to \mathbb{S}^{N-1}$ is a map which in any finite subgraph $\Lambda$ minimizes the internal Dirichlet energy $\frac 1 2 \sum_{i \sim j \in \Lambda} \|\sigma_i -\sigma_j\|^2$ given the boundary condition $\sigma_{|\partial \Lambda}$. One key difference between our setting and the continuum is that our main Hölder regularity statement in a large domain $\Lambda\subset \mathbb{Z}^{d=2}$ does not require any regularity assumption on the map $\sigma$ restricted to the boundary of the domain. For example, when $d=2$ and $N=3$, the Hölder regularity induced in the bulk of the domain holds uniformly in all boundary configurations $\sigma \in (\mathbb{S}^{2})^{\partial \Lambda}$ (this is in contrast with the continuum which requires extensions in suitable Sobolev spaces). The fact we obtain results uniformly in the boundary conditions allows us to extend our results for positive temperatures. Namely, as $T \searrow 0$, we obtain a local regularity theory for all infinite volume Spin $O(N)$ Gibbs measures, at least when $d=2$ and $N\geq 3$. We also discuss implications of our analysis in dimensions $d\geq 3$.
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Materials Science

Molecular Precursor Chemistry Shapes Early-Stage Reaction Pathways in Nitrogen-Doped Carbon Nanotube Synthesis

The structural characteristics of carbon nanotubes are usually discussed in terms of processes occurring during nanotube nucleation and subsequent growth from an already formed catalyst nanoparticle. Here, we show that their structural trajectory can begin much earlier, within the first nanoseconds of precursor decomposition and catalyst formation. We combine experiment and reactive molecular dynamics to compare nitrogen-free CNT synthesis with two closely related aromatic nitrogen precursors, pyridine and pyrazine, containing one and two nitrogen atoms per molecule, respectively. Experimentally, both nitrogen-containing precursors promote bamboo-like CNT formation and produce substantially more structurally disordered CNTs than the nitrogen-free reference. Notably, nitrogen incorporation does not scale simply with the amount of nitrogen supplied, demonstrating a strong contribution from precursor chemistry. Reactive molecular dynamics reveals that nitrogen-containing precursors significantly modify local Fe-carbon and Fe-SiO2 interactions during catalyst evolution, while pyridine and pyrazine exhibit distinct decomposition pathways, with pyrazine showing significantly greater decomposition within the simulated timescale. These results demonstrate that precursor chemistry influences the local chemical environment and early catalyst evolution, highlighting its potential role in the initial stages of CNT growth.
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All authors Narayan N. Som, Lukasz Nowicki, Tomasz Gizewski, Karolina Z. Milowska, Anna Wroblewska, Caghan Tuncer, Maciej Trzaskowski, Olga Iwasinska-Kowalska, Tomasz Plocinski, Mariusz Zdrojek, Krzysztof K. Koziol, Malgorzata Jakubowska, Agnieszka Lekawa-Raus

High Energy Physics (Phenomenology)

Conserved-charge diffusion in hot and dense QCD matter

We study the coupled diffusion of baryon number, electric charge, and strangeness in hot and dense quark matter using a three-flavor Nambu-Jona-Lasinio model with self-consistently generated constituent quark masses. The complete diffusion matrix is evaluated within a relaxation-time kinetic approach, including its diagonal and off-diagonal components. We find that the off-diagonal transport coefficients exhibit distinct temperature and baryon-chemical-potential dependence associated with the flavor-dependent composition of the charge carriers. We further investigate generalized charge diffusivities and mobilities obtained from the corresponding susceptibilities. At finite baryon chemical potential, the baryon and strangeness mobility scales cross, reflecting the different density dependence of their transport coefficients and susceptibilities. The results provide model benchmarks for coupled conserved-charge transport in baryon-rich QCD matter.
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Quantum Physics

The Quantum Character Transform

Bastidas et al. (2025) highlighted the importance of exploiting group symmetries to reduce computational overhead and unify simulation methods across both condensed matter physics and ab initio quantum chemistry. I discuss the discrete character transform, which is the group Fourier transform restricted to $Z(\mathbb{C}[G])$, the center of the group algebra, where class functions form a commutative convolution algebra and irreducible characters are its spectral basis. The normalized character table of a non-abelian group can be obtained through a restriction operator, which means an efficient quantum character transform for any finite group with an efficient quantum Fourier transform. I give complementary quantum algorithms for class convolution based on direct class-sum block encoding and spectral implementation in the character basis, explaining their applications to symmetry-adapted many-body dynamics, molecular and spectroscopic symmetry analysis, and quantum walks, as well as characterizing the central information used in hidden-subgroup problems, including its limitations for graph isomorphism.
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Mathematical Physics · Cross-listed from math.PR

Small perturbations of the $2d$ classical Heisenberg model

Polyakov predicted in 1975 ([Pol75) that the spin $O(3)$-model (or classical Heisenberg model) should have exponential decay of correlations at all positive temperatures on $\mathbb{Z}^2$. Our main result is as follows: if we replace the Euclidean scalar product \begin{align*} \langle \sigma_i , \sigma_j\rangle = \sigma_i^x \sigma_j^x + \sigma_i^y \sigma_j^y + \sigma_i^z \sigma_j^z \end{align*} by the $\lambda$-modified scalar product \begin{align*} \langle \sigma_i , \sigma_j\rangle_\lambda := \sigma_i^x \sigma_j^x + \sigma_i^y \sigma_j^y + \lambda \sigma_i^z \sigma_j^z \end{align*} we show that for all $\lambda\in(-1,1)$, the $\mathbb{S}^2$ valued spin system with Gibbs measure $\exp(\beta \sum_{i\sim j} \langle \sigma_i,\sigma_j\rangle_\lambda)$ has power-law decay of correlations if $\beta$ is chosen large enough. This is the first evidence that arbitrary small smooth modifications of the classical Heisenberg model produce a BKT phase in $2d$. It was proved in the 1970s and 80s that there exist arbitrary small smooth modifications of the classical Heisenberg model which produce instead an Ising phase. In these work, they considered the regime $\lambda>1$ while in this paper, we consider the regime $\lambda<1$ which cannot be analyzed via reflection positivity and chessboard estimate. The two main ingredients used in our proof are the stability of the BKT phase under percolation type disorder ([DG25]) and weak regularity type properties of the groundstates or $\mathbb{S}^2$-valued harmonic maps associated to our $\lambda$-energy functional. This analytic step is interesting on its own. Finally, the exponential and power-law decay regime should be separated by a curve $\lambda \mapsto \beta_c(\lambda)$. We prove a rigorous lower bound in the case of the $\lambda$-anisotropic hemisphere model $\mathbb{S}^2_+$ which matches with RG flow predictions.
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