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Tuesday 30 June

Plasma Physics

Nonlinear modeling of the scaling law for the m/n=3/2 error field penetration threshold

The scaling law for the n=2 error field (EF) penetration threshold is predicted numerically based on nonlinear single-fluid and two-fluid modeling using the TM1 code. The simulated penetration threshold of radial magnetic field br at the plasma edge is scaled to the electron density ne, temperature Te, viscous time, toroidal field Bt and the natural frequency by scanning these parameters separately. Single fluid modeling shows that the EF threshold scaling is similar with the analytical scaling law in both the Rutherford and visco-resistive regimes. However, two-fluid modeling shows that the scaling law differs significantly in particular regarding the dependence on plasma rotation. In detail, the scaling coefficient on density decreases from 0.67 to 0.56 and on temperature decreases from 0.67 to 0.32, while on viscous time is around -0.45 and on toroidal field decreases slightly from -1.15 to -1, when the ratio ExB over electron diamagnetic drift frequency varies from 0 to 10. Scans of the plasma rotation reveals that the penetration threshold linearly depends on the perpendicular rotation frequency (or natural frequency), and there is a minimum in the required field amplitude when electron fluid frequency near 0. In addition, the enduring mystery of non-zero penetration threshold at zero plasma natural frequency in EF experiments is resolved by two-fluid simulations. We find that the very small island and smooth bifurcation in EF penetration near zero frequency is hard to detect in the experiment, leading to a finite penetration threshold within the capability of the experimental measurements.
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All authors Q. Hu, N.C. Logan, J.-K. Park, C. Paz-Soldan, R. Nazikian, Q. Yu

Chemical Physics · Cross-listed from quant-ph

Pauli Weight Hamiltonian Term Selection for Optimized Machine Learning Based Quantum Error Mitigation

Machine learning provides a scalable solution for quantum error mitigation. However, the selection of appropriate Pauli strings for inclusion in training data remains a challenge. Current methods rely on heuristic or uniform random sampling, requiring data for every Pauli string in the Hamiltonian, a process that scales linearly with measurements and grows with system size. To address this, we introduce quantum error mitigation with prior knowledge of Pauli weights (Pauli weight quantum error mitigation (Pi-QEM)), a systematic framework that selects training observables based on Pauli weight. By leveraging the relationship between variance and locality in parameterized quantum circuits, Pi-QEM trains on a small subset of dominant, low-weight Pauli strings. In numerical simulations of molecular systems on a noisy IBM quantum backend, Pi-QEM reduces ground-state energy estimation error by up to 34.01% using just a single dominant local observable, offering an efficient, scalable pathway for high-precision error mitigation on NISQ devices.
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All authors Fadhil Fatih Shiddiq, Darell Timothy Tarigan, Hadyan Luthfan Prihadi, Jusak S. Kosasih, Yanoar P. Sarwono, Leong-Chuan Kwek, Freddy Permana Zen

Physics and Society

Social Statements: A Proposal for a Social-Value Balance Sheet and Profit-Loss Statement

This study proposes a new set of a firm's "social statements" that represent social value, in contrast to conventional financial statements that represent economic value. Financial statements externalize social and environmental costs, and this externalization is one of the primary causes of contemporary social problems. Insights from anthropology, philosophy, and sociology suggest that social value is grounded in social relationships, joint actions, and communication. Building on this understanding, we assign numerical indicators of a firm's social relationships with external stakeholders to the items of a balance sheet and a profit-loss statement as social statements. This approach enables unified measurement units and simplified calculation compared with existing methods for evaluating social impact or social value. Moreover, similar to financial statements, social statements allow firms to be assessed using managerial indicators such as equity ratios and profit margins. The significance of social statements lies in incorporating social value–alongside financial value–into corporate decision-making, and in encouraging social transformation as firms publicly articulate their social value.
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All authors Takeshi Kato, Yoshinori Hiroi, Sae Horiguchi, Tetsushi Koike, Shingo Hashimoto

Biological Physics

Fock-Space Formulation of the Lifetime of a Unicellular Organism

What is life? In this work, we take life to mean a dynamical tendency to conserve identity for as long as possible. For a single bacterium, identity is carried by its chromosomal DNA code, so the bacterium is alive precisely insofar as it actively maintains a well-defined chromosomal configuration over time and can, in principle, replicate this configuration into progeny. For a multicellular organism, many cells share essentially the same DNA code and behave as a single coherent entity; in that case, life corresponds to the persistence of a common genetic identity across the cellular ensemble, rather than to the survival of any particular cell. Cell duplication in multicellular organisms likewise serves to maintain this dynamical tendency to conserve identity over time. In previous studies we implemented this idea at the multicellular and colonial scale using a classical notion of coherence, in which an organism is represented by a single nonseparable state over the DNA codes of its constituent cells, while a colony is describable as a separable ensemble. Here we apply the same principle to the simplest possible case, a single bacterium, and show that its biological identity can be identified with the coherence of its chromosomal DNA code within an abstract state space. We then introduce a Fock-space representation in which bacteria carrying given codes occupy fermionic modes, and replication, repair, and death are realized as elementary operators acting on these modes. Within this framework we define the lifetime of a unicellular organism as the integral coherence time of a code-occupation autocorrelation function and, in a minimal Markovian model, obtain a compact expression in which the lifetime coincides with the inverse decay rate of the corresponding identity mode.
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Fluid Dynamics

New numerical methods for calculating statistical equilibria of two-dimensional turbulent flows, strictly based on the Miller-Robert-Sommeria theory

New numerical methods are proposed for the mixing entropy maximization problem in the context of Miller-Robert-Sommeria's (MRS) statistical mechanics theory of two-dimensional turbulence, particularly in the case of spherical geometry. Two of the methods are for the canonical problem; the other is for the microcanonical problem. The methods are based on the original MRS theory and thus take into account all Casimir invariants. Compared to the methods proposed in previous studies, our new methods make it easier to detect multiple statistical equilibria and to search for solutions with broken zonal symmetry. The methods are applied to a zonally symmetric initial vorticity distribution which is barotropically unstable. Two statistical equilibria are obtained, one of which has a wave-like structure with zonal wavenumber 1, and the other has a wave-like structure with zonal wavenumber 2. While the former is the maximum point of the mixing entropy, the wavenumber 2 structure of the latter is nearly the same as the structure that appears in the end state of the time integration of the vorticity equation. The new methods allow for efficient computation of statistical equilibria for initial vorticity distributions consisting of many levels of vorticity patches without losing information about all the conserved quantities. This means that the statistical equilibria can be obtained from an arbitrary initial vorticity distribution, which allows for the application of statistical mechanics to interpret a wide variety of flow patterns appearing in geophysical fluids.
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Plasma Physics

The Role of Edge Resonant Magnetic Perturbations in Edge-Localized-Mode Suppression and Density Pump-out in low-collisionality DIII-D Plasmas

Two-fluid nonlinear MHD simulations using the TM1 code demonstrate that the formation of magnetic islands at the top and bottom of the H-mode pedestal, together with the strong screening of resonant fields in the gradient region of the pedestal, can account for ELM suppression and density pump-out by n = 2 Resonant Magnetic Perturbations (RMPs) in low-collisionality DIII-D ITER Similar Shape (ISS) plasmas. Using experimentally relevant transport coefficients, neoclassical resistivity, electron collisionality, and RMP amplitudes, nonlinear MHD simulations reproduce the observed level of density reduction (density pump-out) in DIII-D due the formation of narrow magnetic islands and resulting enhanced collisional transport in the resistive foot of pedestal. For large amplitude RMPs (Br/Bt>1*10-4) simulations predict field penetration and pressure reduction at the top of the pedestal consistent with experimental observations at the onset of ELM suppression. The predicted reduction in the height and width of the pedestal by magnetic island enhanced transport provides a quantitative mechanism for the stabilization of the Peeling-Ballooning Mode (PBM). Importantly, these simulations predict strong screening of resonant fields in the steep gradient region of the pedestal due to strong ExB and diamagnetic flows. However, if the plasma resistivity is made artificially larger (~10X) than neoclassical, the simulations predict magnetic stochasticity throughout the plasma edge and the collapse of the pedestal due to the reduction in the penetration threshold with increasing resistivity. A scaling relation for resonant field penetration at the pedestal top, using several hundred nonlinear simulations, reproduces the density and ExB dependence of the ELM suppression threshold observed in DIII-D.
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All authors Q.M. Hu, R. Nazikian, B.A. Grierson, N.C. Logan, C. Paz-Soldan, Q. Yu

Chemical Physics

Radical-Fragment Many-Body Expansion for Linear Alkane Quantum Chemistry

We introduce a radical-fragment many-body expansion at the two-body level (MBE2) for quantum chemistry of linear alkanes. Instead of heterolytic bond cleavage with hydrogen capping atoms and electrostatic embedding like in Fragment Molecular Orbital (FMO), we perform homolytic C-C bond cleavage to produce open-shell radical fragments (CH3, CH2) treated with restricted open-shell Hartree-Fock (ROHF) in isolation. The two-body MBE2 assembly formula reconstructs total alkane energies from only four unique fragment calculations regardless of chain length, reducing the maximum qubit requirement. We benchmark this framework against five energy solvers (RHF, CCSD, VQE, ADAPT-VQE, and SQD) across 11 linear alkanes from butane (C4H10) to hexacosane (C26H54). The MBE2 decomposition achieves a 12.3x qubit reduction for C26H54 (from 368 to 30 qubits) and a 12.8x reduction in unique calculations via symmetry exploitation. MBE2-VQE and MBE2-SQD (executed on IBM quantum hardware) closely track their respective classical MBE2 references, demonstrating that fragmentation-based quantum chemistry is viable for scaling quantum solvers to large molecular systems.
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All authors Daniel Sierra-Sosa, Jorge Saavedra, Santiago Solares, Gregorio Toscano-Pulido

Computational Physics

Relaxation of Incommensurate Structures via Quantum Models

Accurately modeling structural relaxation in incommensurate systems is intrinsically challenging due to the absence of global translational symmetry. In this work, we develop a variational quantum framework for structural relaxation in incommensurate Schrödinger models, where displacement fields are formulated on the configuration space and the electronic Hamiltonian is represented in reciprocal space. This yields well-defined relaxed energy, local density of states, and forces through thermodynamic limits. We propose an anisotropic scattering-channel approximation, and prove exponential convergence of the approximate equilibria. Numerical experiments are performed to support the analysis and show that the model captures domain-wall formation and its impact on the electronic spectrum.
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Optics

Rare Earth Ion Coupling Implements Attention-Like Reservoir Computing

We present a physical computing paradigm that harnesses the intrinsic nonlinear dynamics of rare earth doped core shell nanoparticles as a computational substrate. By directly exploiting cross relaxation and energy transfer upconversion processes, the system realizes a state dependent transfer function whose effective decay rate evolves with the instantaneous Er3+ population, which mathematically analogous to gating and attention mechanisms in recurrent neural networks. The three spectrally resolved emission channels inherently span disparate timescales, endowing the reservoir with native multitimescale feature extraction without auxiliary engineering. Under the reservoir computing framework, the coupled three channel system achieves a total memory capacity exceeding fourfold that of a single ion reservoir; capacity decomposition further reveals that the nonzero cross memory capacity is a direct signature of many body Tm3+@Er3+ coupling. On the Mackey Glass and Santa Fe chaotic benchmarks, the system attains normalized mean squared errors of 1.2x10-3 and 2.1x10-2, respectively, with only 125 virtual nodes. These results establish rare earth nanoparticles as a compelling platform for compact and hardware integrable neuromorphic computing, and introduce "inward evolution", the deliberate exploitation of intra material quantum dynamics, as a generalizable design principle for next generation physical computing systems.
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All authors Junyan Chen, Xinzhe Li, Jinsong Fu, Axin Du, Jinfeng Yao, Shuang Gao, Wenzhao Sun, Limin Jin, Can Huang, Qinghai Song

Optics

Optical Amplification with Large Goos-H$\ddot{a}$nchen Shift Driven by Non-Hermitian Bilayer Meta-Grating Under Lasing State

The coexistence of gain and loss in parity-time symmetric bilayer meta-gratings enables the transformation of bound states in the continuum into a ring of lasing threshold modes. Under lasing state, gain saturation drives the contraction of this mode ring into a single discrete lasing point. Additionally incident weak optical field with frequency and incident angle nearly matched to the lasing mode can obtain amplification accompanied by prominent Goos-H$\ddot{a}$nchen shifts. Specifically, active meta-grating with lasing mode at the $\Gamma$ point induce sizable Goos-H$\ddot{a}$nchen shifts. In contrast, active meta-grating with lasing mode off the $\Gamma$ point induce large Goos-H$\ddot{a}$nchen shifts that are proportional to the quality factor of the effective resonant modes under lasing state. In finite meta-grating, finite-size effects exert distinct influences on the lasing state as well as the Goos-H$\ddot{a}$nchen shifts of the additionally incident optical field: the lasing characteristics and Goos-H$\ddot{a}$nchen shifts of $\Gamma$-point lasing modes remain nearly unaffected, whereas those of off-$\Gamma$ lasing modes are significantly modulated by finite-size perturbations.
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Applied Physics · Cross-listed from cond-mat.mtrl-sci

Hidden ordered compound-layer and its tailoring of the electronic/optical property in Ge2Sb2SexTe5-x alloys

Ge2Sb2SexTe5-x (GSST) alloys represent an emerging class of phase-change materials for integrated photonics. However, the microscopic origins underlying their superior performance compared to the parent compound Ge2Sb2Te5 remain elusive. By using atomic simulations, this work elucidates that the thermal stability and low optical loss of GSST are fundamentally governed by the formation of an in-layer compound-like structure with SeTe2 or Se2Te stoichiometry depending on the Se content, contrasting to the previously believed pure-element-layered model where Se and Te atoms occupy separate layers inside GSST. The newly identified compound-layered structures maintaining stability at temperature above 370 K, yield an enlarged bandgap, weakened antibonding character, and more importantly, a moderate refractive index as well as decreased extinction coefficient which align better with the experiment compared to the previously believed model. The present findings not only help bridge the long-standing theory-experiment gap regarding the optical properties of GSST by redefining its atomic structure, but also establish local chemical ordering as a critical materials design principle for high-performance photonics.
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All authors Chenxu Yu, Linggang Zhu, Hanyu Liu, Xianyao Huan, Naihua Miao, Jian Zhou, Zhimei Sun

Plasma Physics

Nonlinear Landau Collisions Without Collision Tensors

Far-from-equilibrium plasmas require nonlinear Coulomb collisions, but direct three-dimensional Hermite discretization of the Landau operator needs an impractical dense tensor. By porting quantum chemistry Coulomb-integral methods, we reduce the six-dimensional integrals to one-center Coulomb moments and separable exponential-sum contractions. This gives a four-order-of-magnitude working-memory reduction and enables nonlinear relaxation tests. Numerical simulations preserve invariants and show that finite-basis linearization changes relaxation and produces a fourfold angular error.
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All authors R. Jorge, B. Herfray, C. Vega, V. Zhdankin

Optics · Cross-listed from quant-ph

Quantum Imaging via Kurtosis-Difference Weighted Covariance on 2D Camera

Camera-based quantum imaging detects spatially correlated photon pairs from spontaneous parametric down-conversion (SPDC). Conventional covariance methods typically require tens of thousands of frames to extract weak correlations from noise. While thick crystals can increase photon flux, they generate photon pairs from multiple emission positions within the crystal, producing multiple correlation centers with complex pairing geometries. In addition, conventional covariance methods assume a single pre-selected correlation center and cannot fully exploit these distributed correlations. We demonstrate that kurtosis difference, a fourth-order statistic measuring tail similarity, effectively discriminates correlated pixel pairs even when correlation coefficients remain low. Weighting covariance by an exponential function of absolute kurtosis difference can select symmetric pixels while preserving true coincidences. This kurtosis weighting automatically identifies correlated pairs within a broad search region and accommodates multiple pairing geometries without requiring precise correlation center calibration. At 5000 frames, our method yields a contrast-to-noise ratio (CNR) exceeding 7, whereas standard covariance remains below 2. Compared with standard covariance, the method reduces the acquisition time by 40-fold and could enable practical quantum imaging in sparse correlated-photon regimes.
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All authors Zhe He, Yanli Shi, Hui Wu, Qun Cao, Weidong Zheng, Zheng Cui

Monday 29 June

Geophysics

Towards Open Science: Monitoring Crustal Deformations in North America

The study of the Earth's behavior has greatly benefited from the widespread deployment of Global Navigation Satellite Systems (GNSS), enabling large-scale monitoring of crustal deformation and long-term geophysical trends. In this work, we focus on the North American region, where complex tectonic activity, particularly along the western margin, requires methods capable of processing and analyzing large collections of GNSS time series distributed across extensive spatial domains. Analyzing the full GNSS network provides a coherent view of deformation across multiple scales, allowing detection of long-wavelength signals, subtle intraplate strain and regionally consistent velocity fields that are difficult to capture through local or subsampled analyses. Despite the availability of such data, existing methodologies remain computationally prohibitive for large-scale analyses across this region (or others). To address this limitation, we introduce a highly scalable framework (implemented in open-source software) that enables inference on crustal deformation across the full North American GNSS network using standard computational resources. The proposed method achieves substantial computational gains while maintaining inferential performance comparable to existing approaches and confirms existing tectonic trends, thereby supporting efficient large-scale monitoring and contributing to ongoing efforts toward "Open Science".
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All authors Lionel Voirol, Haotian Xu, Yuming Zhang, Luca Insolia, Roberto Molinari, Stéphane Guerrier

General Physics

Damour-Solodukhin Wormhole as a Black Hole Mimicker: The Role of Observers' Location

It has been recently argued that in semi-classical gravity, a minimal 2-sphere is not a horizon but a tiny throat of a wormhole, such as the Damour–Solodukhin wormhole (DSWH), with a free parameter $\lambda \neq 0$ separating it from a Schwarxzschild black hole (BH) ($\lambda =0$). As shown by DS, their horizonless WH can mimic many properties of a black hole (BH). Assuming that observing a BH mimicker is equivalent to observing a BH itself, we ask the question as to which identity of the object, a WH or a BH, an observer is likely to observe in a single experiment. To answer this, we introduce Tangherlini's new concept of indeterminacy in the gravitational field by portraying the field as a refractive medium. We then postulate that the identity of the observed object will depend on the probabilistic outcome of photon motion probing the object. The probabilities will be described by Fresnel reflection ($R$) and transmission ($T$) coefficients derived by Tangherlini on the basis of a non-quantum statistical indeterminacy of photon motion in ordinary optical media. By adapting this approach to a gravitational "effective optical medium," we obtain two intriguing results: (i) The Fresnel coefficients at the DSWH throat are independent of mass $M$ but dependent solely on the parameter $\lambda \neq 0$. (ii) Depending on the location of the observer, what is a DSWH to one observer may appear as a BH to another observer for the same value of $\lambda \neq 0$.
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All authors K. K. Nandi, R. Kh. Karimov, R. N. Izmailov, A. A. Potapov

General Physics

On the Special Theory of Relativity and Electromagnetism

We present a formulation of the special theory of relativity which bears on F.A. Lindemann's assertion that this theory could have been reached "by pure logic soon after Isaac Newton". We start with the "intuitively plausible" pair of Galilean spatial transformations. These simple relations possess a rich structure of ten properties. From these, one discerns an axiomatic structure (and a synchrony convention) leading to the well-known Lorentz-type transformations which contain a universal constant, $V^2$. Analysis of Fizeau's experiment (1851) shows that $V^2 = c^2$, where $c$ is the speed of light in vacuo. Hence one obtains the Lorentz transformation. Requisites for such a formulation (Galileo's relativity principle, analytical mechanics, the method of changing a postulate, etc.) emerged during the 1600s and 1700s. These observations provide a framework for Lindemann's assertion. We also consider inertially-moving systems of charge, and derive electromagnetic field equations and a force law by applying the Lorentz-type transformations to the theory of electrostatics. The results are independent of any choice of units, and from their dependence on $V^2$ one can infer how certain phenomena manifest in each of the three possible types of space-time.
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Space Physics · Cross-listed from eess.SP

Earth-baseline VLBI restores the observability of a lunar surface station in joint orbit-and-clock determination

Lunar positioning, navigation, and timing (PNT) is moving from concept to hardware, ESA's Moonlight/LCNS, NovaMoon reference stations, LunaNet, and Coordinated Lunar Time, all reducing to one estimation core: fix the orbits and clocks of the lunar infrastructure and tie them to an Earth/inertial frame. We ask which measurements make a surface station's absolute position observable, and prove the answer. In a snapshot batch fit, the internal observables (station-to-satellite and inter-satellite ranging plus clock-sync) constrain only relative geometry and leave a six-dimensional rigid-body datum defect: three translations and three rotations of the cluster. The clocks are fully observable, so the defect is purely positional, and closing it needs a tie to the Earth frame. Two such ties exist and are not interchangeable. An indirect tie (Earth-to-satellite ranging through the constellation) reaches the station only when the satellite geometry is rich; a direct tie (an Earth-baseline VLBI delay to the station beacon) fixes it regardless. This gives a conditional design law, not a single number: VLBI restores absolute observability when the constellation cannot supply it, and merely sharpens the bound when it can. For a sparse three-satellite constellation the station lies in the null space of the Fisher information until VLBI is added, reaching a Cramer-Rao bound of 20.1 m; for a rich six-satellite constellation VLBI tightens the bound from 23.2 m to 9.7 m. A single-epoch baseline informs at most two of three axes, so the datum closes at three non-collinear Earth stations. The Gauss-Newton estimator attains the bound (efficiency 1.02), with a 91x median station-error improvement in the sparse regime. The FIM/CRLB engine is validated against NumPy and published closed forms; the lunar application stays modelled, every figure deterministic and reproducible.
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Plasma Physics

An Enhanced RPA-LDA Model for Ion Stopping Power from Cold Matter to High-Energy Density Plasmas: A Unified, Open-Source Framework

We present an enhanced random-phase-approximation–local-density-approximation (e-RPA-LDA) model for the stopping power of ions that is valid over a wide range of conditions, from cold solids through warm dense matter to high-energy-density plasmas. The electronic stopping is computed from the RPA dielectric response in the local-density approximation over an average-atom electron density obtained in a muffin-tin potential with the Flexible Atomic Code, augmented by four corrections to the earlier RPA-LDA model of Wang et al.: a strong-collision correction for large-momentum-transfer events, a static local-field correction for electron correlations, an electron-binding correction, and the higher-order Barkas and Bloch terms. The resulting proton stopping powers agree with the NIST PSTAR and IAEA databases across the periodic table and for compounds – providing a physics-based alternative to semi-empirical codes such as SRIM – and reproduce the limited published plasma data, including charged-particle transport-workshop benchmarks, time-dependent DFT calculations, and the first measurements of enhanced light-ion stopping in plasmas. We further extend the model to a complete total stopping power for protons and alpha particles by adding nuclear and ionic (elastic ion-ion) stopping to the electronic term, yielding a continuous, self-consistent description of energy deposition from cold matter to hot dense plasmas. Because the average-atom treatment includes contributions from all electrons – unlike Kohn-Sham DFT – while remaining computationally efficient and applicable to low- and high-Z targets at arbitrary temperature and degeneracy, the model is well suited to inertial fusion and high-energy-density science. The computational framework is available on GitHub (https://github.com/dedx-erpa/dedx), with tabulated stopping powers and ranges in the data/ subdirectory.
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Computational Physics · Cross-listed from cond-mat.mtrl-sci

Computed materials proposals depart from the structural memory of experimental discovery

Generative AI and high-throughput DFT pipelines propose millions of inorganic crystal structures, but lack a calibrated reference frame against experimentally realized chemistry. Here we embed 167,500 Inorganic Crystal Structure Database entries in a continuous structural-similarity space, partition it into graph communities, and replay them in time. Experimental discovery shows strong structural memory: 82.9% of new formulas enter pre-existing communities; new-community formation falls from 40.2% (1930s) to 2.6% (2010s). The communities are chemically meaningful, positively identifying nine textbook field-defining renaissances, including cuprates, colossal-magnetoresistance manganites, MAX phases, and Li-ion battery cathodes. Projecting GNoME, MatterGen-public, Materials Project, JARVIS-DFT, and Alexandria-PBE into frozen historical maps yields a cutoff-robust ordering: held-out ICSD > MatterGen > {GNoME ~ MP-theoretical} > JARVIS > Alexandria. Structural departure from experimental basins is not specific to generative AI but general across the tested computed sets. Combining structural proximity with reduced-formula precedent defines a historical synthesizability prior for triaging computed materials.
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All authors Dan Nguyen, Karen Cao, Brian Chu, Nick Lemoff, Paul Kienzle, William Ratcliff II

2606.30967 · 29 Jun · 20 pp main text, 10 pp Extended Data, 51 pp Supporting Information; 4 main + 5 ED figures, 3 ED tables. Joint first authors: D. Nguyen and K. Cao. Submitted to npj Comput. Mater. Derived artifacts: Zenodo doi:10.5281/zenodo.20046302. Code: github.com/scattering/crystal-communities-paper. Dashboard: crystalcommunities.org

Chemical Physics

ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table

Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species. This work introduces ElemeNet, a unified, general-purpose software package for molecular machine learning. The ElemeNet software package enables the training of advanced ML models for diverse properties and datasets with an enlarged range of elemental compositions. We define molecular representations compatible with elements 1-100, supporting diverse organometallic and biological systems in addition to organic chemistry already well-served by the Chemprop ML toolkit. As well as more common atom-, bond-, and molecule-level predictions, we introduce moiety predictions. We also natively define optional conditioning on charge and spin states. Advanced E(3)-equivariant and transformer architectures are supported, as well as classical 2D models, with all classes including built-in uncertainty quantification through deterministic and statistical measures. We benchmark our protocols for ML model training against representative datasets from organic, inorganic, coordination, and biological chemistry, achieving competitive and SOTA performance relative to literature baselines and favorable scaling to millions of molecules. The entire workflow is exposed through a concise command-line interface, lowering the barrier to entry for non-expert users. We anticipate ElemeNet will empower non-computational researchers to leverage modern deep learning methods across the chemical and physical sciences.
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All authors Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes Kästner, Heather J. Kulik

Chemical Physics · Cross-listed from cond-mat.mtrl-sci

Prebiotic Chemistry Assemblies of L-Cysteine on Defect-Free Pyrite Terraces

Wächtershäuser's theory proposes iron-sulfur minerals as key platforms for molecular synthesis and supramolecular organization in prebiotic environments. However, defects have been traditionally considered at the center of such assemblies, thereby underestimating the contributions of regular and pristine interfaces. Here, we combine scanning tunneling microscopy and spectroscopy (STM/STS) with density functional theory (DFT) to investigate the fundamental prebiotic chemistry system of L-Cysteine (L-Cys) on defectless FeS$_2$(100) terraces. To do so, we first achieved atomically ordered, defect-free terraces that act as support of two distinct supramolecular phases of L-Cys: one compact, highly ordered supramolecular network and another less packed, labile supramolecular network. We unveil trimer-based intermolecular interactions to be at the origin of these pattern formations. These results demonstrate that L-Cys self-assemblies can be hosted on flawless FeS$_2$ terraces due to the cooperative interplay between substrate electronic structure and intermolecular interactions, without the participation of dominant defects. Therefore, the autocatalytic activity of pyrite could have triggered the on-surface polymerization process of these non-static self-assembled structures under primordial conditions, thereby endorsing Wächtershäuser's postulates on the origin of life.
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All authors Adriana E. Candia, Sindy J. Rodríguez, Vanina G. Franco, Mario C. G. Passeggi, Jorge Lobo-Checa, Myriam H. Aguirre

Applied Physics · Cross-listed from cond-mat.mtrl-sci

Role of polarity in the growth of cubic GaN within silicon inverted pyramids

A lack of spontaneous internal polarization makes cubic GaN (c-GaN) a well-suited material for emerging micro-LED-based short-range communication, where c-GaN promises increased speed over conventional hexagonal GaN (h-GaN). Although c-GaN is metastable, there are well-established methods for growing it in Si V- or U-grooves; the logical step is to truncate these grooves to wedges or inverted pyramids for small devices. There are limited reports of GaN grown in inverted pyramid templates, and the results are contradictory. To study this process, we perform selective area growth of GaN using organometallic vapor phase epitaxy (OMVPE) on Si inverted pyramidal templates and analyze our samples by cross-sectional TEM. We find that polarity is critical to understanding the growth of c-GaN in this four-fold geometry, in contrast to the growth in long grooves. This effect fits within the broader set of challenges of polar-on-nonpolar heteroepitaxy; the c-GaN inside the four-fold symmetric template has its symmetry reduced by polarity to be two-fold. In typical growth conditions – where the underlying h-GaN polarity is uniform – we find this implies that two h-GaN to c-GaN grain boundaries will have a polarity inversion. We observe two different structures at these inverting boundaries, including a previously unreported inversion domain boundary along the basal plane of the undoped h-GaN. These findings show that for small devices – such as micro-LEDs – the polarity-inverting interfaces must be prevented, for example by suppressing the growth of h-GaN on two facets of the template or by locally controlling the h-GaN polarity.
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All authors David Lister, Melissa Radford, Sara Fortin, Bilal Janjua, Mohsen Asad, Karen Kavanagh, Simon Watkins

Atmospheric and Oceanic Physics

Conditional Tropical Cyclogenesis Rates via Rare-Event Sampling in a Neural Weather Emulator

We couple Forward Flux Sampling (FFS), a non-equilibrium rare-event technique from statistical mechanics, to a neural weather emulator (SDL-WXFormer, 1{\deg} grid spacing) to estimate conditional tropical cyclogenesis rates, or how often a tropical cyclone achieves a hurricane-level central pressure, without modifying model dynamics. Tropical cyclogenesis rates vary by orders of magnitude across regimes, yet direct ensemble sampling cannot resolve this variability at operationally feasible ensemble sizes. FFS decomposes the rare disturbance to mature cyclone intensification path into a flux through an initial interface pressure and a product of conditional crossing probabilities across four intermediate interface pressures. We use the 1{\deg} emulator because FFS requires O(10^4) model trajectories per initial condition, and because the model's calibrated stochastic layers provide the necessary exploratory spread. Applied to 98 Atlantic basin initial conditions spanning 21 August - 8 October 2022, FFS resolves genesis rates spanning nearly three orders of magnitude, capturing a seasonal cycle qualitatively consistent with observations. A self-consistency check comparing FFS rates to independent direct-sampling rates yields a mean ratio of 1.03 +/- 0.15 across all initial conditions. Computational enhancement factors range from 3X (most active environment) to 140X (most suppressed), with a geometric mean of 14X. Three case studies illustrate the physical diagnostics the method provides: the rate-limiting step is initial tropical organization for the Earl environment, uniformly high crossing probabilities for the Fiona precursor environment, and a compound barrier at the final intensification stages for the Ian environment. More efficient emulators would enable application of FFS to finer resolutions.
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All authors John S. Schreck, William Chapman, Charlie Becker, David John Gagne II

Optics

A Unified Perspective on Causality and One-Sided System Responses in Time and Space Across Physical and Fourier Domains

The principle of causality has long been mathematically associated with the frameworks of Titchmarsh's theorem and the Kramers–Kronig relations. While these relations arise naturally in the context of temporal system responses – ensuring that the effect of an applied field or force does not precede its cause – they have recently been shown to provide a pathway for realizing one-sided system responses in a variety of physical settings. In particular, one-sided frequency responses and one-sided wavevector responses have been successfully studied and engineered, enabling the prospect of numerous applications based on the complete suppression of backward scattering. In this work, we present a brief review of causality and its connection to these Fourier-domain analogs. We then turn our attention to the only remaining setting in which a one-sided system response may be explored: one-sided spatial nonlocality. We specifically investigate the possibility of realizing a one-sided spatial response within the widely used framework of nonlocal flat optics, where we uncover fundamental obstacles that hinder the achievement of such functionality in these structures. This, in turn, raises an intriguing open question: is one-sided spatial nonlocal response merely incompatible with the specific platform of nonlocal flat optics, or is it fundamentally forbidden by nature itself?
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Optics

Spectral DiffuserScope: a compact snapshot hyperspectral microscope

Hyperspectral fluorescence microscopy enables important biological and clinical applications, but conventional systems are bulky or require scanning, limiting temporal resolution and throughput. We introduce a computational snapshot hyperspectral microscope that uses compressed sensing to achieve higher spatial-spectral resolution than traditional snapshot systems. Our device is compact (~15 cm x 6 cm x 6 cm) and easily attaches to standard fluorescence microscopes. We benchmark our system against existing snapshot methods through simulations to evaluate its spatial and spectral performance. Experimental imaging of fluorescent beads, labeled cells, and lanthanide hydrogel beads demonstrates a practical, high-throughput solution for hyperspectral microscopy in biological and clinical applications.
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All authors Neerja Aggarwal, Eric Markley, Kyung Chul Lee, Seung Ah Lee, Junghyun Bae, Nakkyu Baek, Wook Park, Min Sung Cho, Youngbin Lim, Polly Fordyce, Stephanie Eberly, Lydia L. Sohn, William D. Houck, Kristina Monakhova, Laura Waller

Fluid Dynamics

Dripping-onto-droplet rheometry of sodium alginate solutions

In this experimental and theoretical study, we assess the extensional relaxation time of sodium alginate solutions by using dripping-onto-droplet capillary breakup rheometry (DoD), e.g., the capillary thinning and breakup of viscoelastic filaments formed following the coalescence of a millimetric-nozzle-generated pendant drop with a lower droplet cap of the same fluid contained in a millimetric pool in ambient air. Hence, we extend the analyses conducted by El Khoury et al. (2026) from Newtonian to viscoelastic fluids. Our approach relies on experiments recorded with a high-speed camera using sodium alginate in deionised water, with alginate concentrations ranging from 0.1% to 9% by weight. The results are depicted by considering the dynamics of fluid filament thinning, stress balances, and scaling laws. Extensional relaxation times are resolved from the filament diameter evolution. Three flow regimes are highlighted: capillary-inertial, capillary-elastic, and mixed capillary-inertio-elastic. The findings are summarised in a two-dimensional diagram that correlates the filament breakup time with different flow regimes using the important dimensionless parameter of the problem, e.g., the intrinsic Deborah number (which relates the extensional relaxation time to the characteristic capillary-inertial time). This diagram can be used to quantify both the solution's extensional relaxation time and the liquid/air surface tension solely from filament breakup times.
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All authors Nada Nazzal, Martin Drahé, Ricardo El Khoury, Irineu Lopes Palhares Junior, Cassio Oishi, Roney Leon Thompson, Loren Jørgensen, Cécile Monteux, Edith Peuvrel-Disdier, Anselmo Pereira

Chemical Physics · Cross-listed from cond-mat.mtrl-sci

Bridging electrode preparation and electrocatalyst performance with physics-based causal AI

State-of-the-art artificial intelligence (AI) and Machine-Learning (ML) tools have not yet enabled rapid design of next-generation materials. Detailed physical understanding of how material properties affect device performance is required to advance materials development. For example, optimization of ink parameters for electrocatalysts has no known physical mathematical model and thus insights are difficult to translate from material studies to device studies. Herein, we demonstrate how to use the emerging AI tool, physics-based structural causal models (SCMs), to extract quantitative causative insights from complex heterogeneous electrochemical systems with small (n < 10), but multi-modal datasets (modes > 10). Our SCM quantitatively separates the role that varying the support-to-catalyst ratios and total material loadings plays on catalytic performance. The proof of concept model developed in this work enables root-cause-analysis on the cyclic voltammograms of manganese-antimony oxide oxygen reduction electrocatalysts on Vulcan carbon supports tested in alkaline media using a rotating disc electrode device configuration. Our preliminary causal analyses quantitatively disentangle how the catalyst performance is affected by the number of active sites versus the thickness of the electrode. To the best of our knowledge, this is the first demonstration of physics-based SCMs applied to electrochemical materials and their performance.
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All authors Evelyna Wang, Linda Hung, Sam Witty, Michaela Burke Stevens, Kevin Tran

Chemical Physics

Extension of openCOSMO-RS Into a Full Open-Source Equation of State: Implementation, Parameterization, and Benchmarking

The COSMO-SAC-Phi model developed by Soares et al. extends the COSMO-SAC activity-coefficient framework into a full equation of state by explicitly accounting for pressure effects. In this approach, pure substances and mixtures are represented as pseudo-mixtures consisting of the actual number of moles and an additional pseudo-component that describes free volume, or holes. In this work, we implement this extension within the openCOSMO-RS framework and evaluate it using a large and diverse set of molecules and binary systems. The resulting equation of state includes an extensive open-source parameter set with around 1800 pure-component entries, made freely available to the academic community. The four pure-component parameters were fitted to vapor-pressure and liquid-molar volume data for each substance. Model performance was assessed against two benchmark equation-of-state databases, one for pure compounds and one for binary mixtures, without introducing any binary interaction parameters. The resulting openCOSMO-RS-Phi model reproduces the accuracy of the original COSMO-SAC-Phi formulation while providing a fully open-source and accessible implementation for the scientific community. Beyond its immediate utility, it also establishes a foundation for future development of predictive EoS for electrolyte solutions.
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All authors Jan Markgraf, D. G. Lisboa Girardi, Irina Smirnova, Simon Müller

Optics · Cross-listed from math.OC

Optimal Design of Tubular Perfectly Conducting Objects in Electromagnetic Chirality

This work is about the shape optimization of long tubular objects in electromagnetic chirality (em-chirality). Em-chirality is a property of individual scattering objects or metamaterials describing their qualitatively different response to electromagnetic waves of opposite polarization handedness. The optimization is performed by a Newton-type iterative maximization of a regularized em-chirality measure with respect to the scatterer's shape. In this context, the differentiability of the object-to-far field operator map is analyzed rigorously, thereby extending previously known results on the domain derivative to the far field operator setting. Our optimal design algorithm is based on the electric field integral equation, which is employed both for the evaluation of scattered fields and for the computation of the domain derivative. Our implementation is done via the boundary element method. The numerical examples presented in this work yield strongly em-chiral scattering objects capable of exciting higher-order modes beyond the dipole regime with nonintuitive shapes that expand the known set of highly em-chiral scattering objects.
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All authors Tilo Arens, Roland Griesmaier, Marvin Knöller, Raphael Schurr

Data Analysis and Statistics · Cross-listed from astro-ph.HE

Multipolar Magnetic-Field Inference for PSR J0740+6620 with Neural-Network-Accelerated NICER Pulse-Profile Modeling

We investigate the multipolar surface magnetic-field structure of the high-mass millisecond pulsar PSR J0740+6620 using the 32-bin bolometric NICER pulse profile of Dittmann et al. (2024). Building on the neural-network surrogate framework of Olmschenk et al. (2025), we model the emitting regions as open-field-line footpoints of an offset dipole plus axisymmetric quadrupole static vacuum field, rather than as prescribed geometric hotspots. We fix the stellar mass, radius, observer inclination, and hotspot temperature ratio to the Dittmann et al. (2024) maximum-likelihood values and explore the resulting 11-dimensional magnetic-field space. To make this feasible, we train convolutional neural-network surrogates on $5.12\times10^7$ synthetic bolometric light curves and use them in a parallel ensemble Markov Chain Monte Carlo calculation on 4000 CPU cores, accelerating likelihood evaluations by a factor of $\gtrsim 400$. We perform independent inferences for two calibrated temperature-weight prescriptions, Tw=1.31 and Tw=1.41, encoding the relative bolometric weight associated with the hotspot temperature difference. The posteriors, posterior-predictive light curves, and maximum-likelihood values are very similar, indicating weak sensitivity to this choice. The offset model reproduces the observed double-peaked profile and yields broad, multimodal posteriors, reflecting both the background-dominated data and degeneracies of the multipolar parameterization. The hotspot-density map shows that pulse phases constrain the approximate azimuthal placement of the emission, while latitude, surface extent, and morphology remain weakly constrained. A restricted zero offset run is disfavored within the adopted field basis. This work extends neural-network-accelerated magnetic-field inference to PSR J0740+6620 and motivates future energy-dependent, force-free, and joint X-ray/$\gamma$-ray extensions.
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All authors Farhana Taiyebah, Constantinos Kalapotharakos, Greg Olmschenk, Wendy F. Wallace, Soumi De, Abu Bucker Siddik, Diane Oyen, Thibault Lechien, Zorawar Wadiasingh