Daily Papers

Atomically thin metallic chains serve as pivotal systems for studying quantum transport, with their conductance strongly linked to the orbital picture. Here, we report a non-monotonic electro-mechanical response in a gold-ferrocene junction, characterized by an unexpected conductance increase over a factor of ten upon stretching. This response is detected in the formation of ferrocene-assisted atomic gold chain in a mechanically controllable break junction at a cryogenic temperature. DFT based calculations show that tilting of molecules inside the chain modifies the orbital overlap and the transmission spectra, leading to such non-monotonic conductance evolution with stretching. This behavior, unlike typical flat conductance plateaus observed in metal atomic chains, pinpoints the unique role of conformational rearrangements during chain elongation. Our findings provide a deeper understanding of the role of orbital hybridization in transport properties and offer new opportunities for designing nanoscale devices with tailored electro-mechanical characteristics.

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional theory and non-equilibrium Green's function, we assess how stacking configurations and material thickness impact important properties, such as density of states, potential barriers and conductivity. For monolayers, strong orbital hybridization with the metallic electrodes significantly alters the electronic characteristics, with the formation of states within the gap of the semiconducting 2D materials. Trilayers reveal the critical role of interlayer coupling, where the middle layer retains its intrinsic properties, thus influencing the overall conductivity. Our findings highlight the potential for customized multilayer designs to optimize electronic device performance based on two-dimensional materials.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

The angular power spectrum is a gauge-independent observable that is in principle the natural tool for analysing galaxy number counts. In practice, the problem is that the computational requirements for next-generation spectroscopic surveys such as Euclid and the Square Kilometre Array are currently unfeasible. We propose a new method to save computational time for spectroscopic angular power spectra. This hybrid method is modelled on the Fourier power spectrum approach of treating relatively thick redshift bins (redshift width ~0.1) as separate surveys. In the hybrid method, each thick bin is further subdivided into thin bins (redshift width ~0.01); all the correlations within each thick bin are computed, while cross-bin correlations beyond the thick bins are neglected. Constraints on cosmological parameters from the hybrid method are comparable to those from the standard galaxy power spectrum analysis - but they have the advantage that cosmic evolution, wide-angle and lensing effects are naturally included, while no Alcock-Paczynski correction is needed. The hybrid method delivers much tighter constraints than a 2D tomographic approach that is typical for photometric surveys, which considers only thick bins and the correlations between them. Furthermore, for standard cosmological parameters our method is not biased by neglecting the effects of lensing on number counts, while the tomographic method is strongly biased.

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often density matrices (DM), quantities that can convert into density matrices also qualify as alternative forms of initial guesses. Hence, existing works mostly rely on the prediction of the Hamiltonian matrix for obtaining high-quality initial guesses. However, the Hamiltonian matrix is both numerically difficult to predict and intrinsically non-transferable, hindering the application of such models in real scenarios. In light of this, we propose a method that constructs DFT initial guesses by predicting the electron density in a compact auxiliary basis representation using E(3)-equivariant neural networks. Trained on small molecules with up to 20 atoms, our model is able to achieve an average 33.3% self-consistent field (SCF) step reduction on systems up to 60 atoms, substantially outperforming Hamiltonian-centric and DM-centric models. Critically, this acceleration remains nearly constant with increasing system sizes and exhibits strong transferring behaviors across orbital basis sets and exchange-correlation (XC) functionals. To the best of our knowledge, this work represents the first and robust candidate for a universally transferable DFT acceleration method. We are also releasing the SCFbench dataset and its accompanying code to facilitate future research in this promising direction.

Orthogonal gradient updates have emerged as a promising direction in optimization for machine learning. However, traditional approaches such as SVD/QR decomposition incur prohibitive computational costs of O(n^3) and underperform compared to well-tuned SGD with momentum, since momentum is applied only after strict orthogonalization. Recent advances, such as Muon, improve efficiency by applying momentum before orthogonalization and producing semi-orthogonal matrices via Newton-Schulz iterations, reducing complexity to O(n^2). Nevertheless, quadratic costs remain a bottleneck. In this work, we study the semi-orthogonal properties of momentum-based updates and develop a method to bound momentum updates under a spectral-norm trust region, preserving directional information without requiring explicit semi-orthogonalization. We propose AuON (Alternative Unit-norm momentum updates by Normalized nonlinear scaling), a linear-time optimizer that achieves strong performance without constructing semi-orthogonal matrices, while preserving structural alignment and reconditioning ill-posed updates. Our approach combines hyperbolic-cosine RMS scaling transformations with normalization, demonstrating both effectiveness and computational efficiency compared to Newton-Schulz methods. We further introduce a hybrid variant (Hybrid-AuON) that applies a single Newton-Schulz iteration. Experiments across vision and language benchmarks show that AuON and its hybrid variant achieve performance comparable to strong baselines such as AdamW and Muon. Code is available at: https://github.com/ryyzn9/AuON

We extend molecular bootstrap embedding to make it appropriate for implementation on a quantum computer. This enables solution of the electronic structure problem of a large molecule as an optimization problem for a composite Lagrangian governing fragments of the total system, in such a way that fragment solutions can harness the capabilities of quantum computers. By employing state-of-art quantum subroutines including the quantum SWAP test and quantum amplitude amplification, we show how a quadratic speedup can be obtained over the classical algorithm, in principle. Utilization of quantum computation also allows the algorithm to match -- at little additional computational cost -- full density matrices at fragment boundaries, instead of being limited to 1-RDMs. Current quantum computers are small, but quantum bootstrap embedding provides a potentially generalizable strategy for harnessing such small machines through quantum fragment matching.

We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calculations. The model is a message-passing neural network that uses symmetry-adapted atomic orbital features from a low-cost quantum calculation to predict the energy of a molecule. OrbNet Denali is trained on a vast dataset of 2.3 million DFT calculations on molecules and geometries. This dataset covers the most common elements in bio- and organic chemistry (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, I) as well as charged molecules. OrbNet Denali is demonstrated on several well-established benchmark datasets, and we find that it provides accuracy that is on par with modern DFT methods while offering a speedup of up to three orders of magnitude. For the GMTKN55 benchmark set, OrbNet Denali achieves WTMAD-1 and WTMAD-2 scores of 7.19 and 9.84, on par with modern DFT functionals. For several GMTKN55 subsets, which contain chemical problems that are not present in the training set, OrbNet Denali produces a mean absolute error comparable to those of DFT methods. For the Hutchison conformers benchmark set, OrbNet Denali has a median correlation coefficient of R^2=0.90 compared to the reference DLPNO-CCSD(T) calculation, and R^2=0.97 compared to the method used to generate the training data (wB97X-D3/def2-TZVP), exceeding the performance of any other method with a similar cost. Similarly, the model reaches chemical accuracy for non-covalent interactions in the S66x10 dataset. For torsional profiles, OrbNet Denali reproduces the torsion profiles of wB97X-D3/def2-TZVP with an average MAE of 0.12 kcal/mol for the potential energy surfaces of the diverse fragments in the TorsionNet500 dataset.

The planned space-based gravitational wave detector, LISA, will provide a fundamentally new means of studying the orbital alignment of close white dwarf binaries. However, due to the inherent symmetry of their gravitational wave signals, a fourfold degeneracy arises in the transverse projections of their angular momentum vectors. In this paper, we demonstrate that by incorporating timing information from electromagnetic observations, such as radial velocity modulations and light curves, this degeneracy can be reduced to twofold.

It has been proposed that the superconducting transition temperature T_{c} of an unconventional superconductor with a large pairing scale but strong phase fluctuations can be enhanced by coupling it to a metal. However, the general efficacy of this approach across different parameter regimes remains an open question. Using the dynamical cluster approximation, we study this question in a system composed of an attractive Hubbard layer in the intermediate coupling regime, where the magnitude of the attractive Coulomb interaction |U| is slightly larger than the bandwidth W, hybridized with a noninteracting metallic layer. We find that while the superconducting transition becomes more mean-field-like with increasing interlayer hopping, the superconducting transition temperature T_{c} exhibits a nonmonotonic dependence on the strength of the hybridization t_{perp}. This behavior arises from a reduction of the effective pairing interaction in the correlated layer that out-competes the growth in the intrinsic pair-field susceptibility induced by the coupling to the metallic layer. We find that the largest T_{c} inferred here for the composite system is below the maximum value currently estimated for the isolated negative-U Hubbard model.

Strategies for the generation of periodic discrete structures with identical two-point correlation are developed. Starting from a pair of root structures, which are not related by translation, phase inversion or axis reflections, child structures of arbitrary resolution (i.e., pixel or voxel numbers) and number of phases (i.e., material phases/species) can be generated by means of trivial embedding based phase extension, application of kernels and/or phase coalescence, such that the generated structures inherit the two-point-correlation equivalence. Proofs of the inheritance property are provided by means of the Discrete Fourier Transform theory. A Python 3 implementation of the results is offered by the authors through the Github repository https://github.com/DataAnalyticsEngineering/EQ2PC in order to make the provided results reproducible and useful for all interested readers. Examples for the generation of structures are demonstrated, together with applications in the homogenization theory of periodic media.

Type II orbital migration is a key process to regulate the mass and semimajor axis distribution of exoplanetary giant planets. The conventional formula of type II migration generally predicts too rapid inward migration to reconcile with the observed pile-up of gas giant beyond 1 au. Analyzing the recent high-resolution hydrodynamical simulations by Li et al. (2024) and Pan et al. (2025) that show robust outward migration of a gas accreting planet, we here clarify the condition for the outward migration to occur and derive a general semi-analytical formula that can be applied for broad range of planet mass and disk conditions. The striking outward migration is caused by azimuthal asymmetry in corotation torque exerted from cicumplanetary disk regions (connecting to horseshoe flow) that is produced by the planetary gas accretion, while the conventional inward migration model is based on radial asymmetry in the torques from the circumstellar protoplanetry disk. We found that the azimuthal asymmetry dominates and the migration is outward, when the gap depth defined by the surface density reduction factor of 1/(1+K') is in the range of 0.03 lesssim K' lesssim 50. Using simple models with the new formula, we demonstrate that the outward migration plays an important role in shaping the mass and semimajor axis distribution of gas giants. The concurrent dependence of planets' accretion rate and migration direction on their masses and disk properties potentially reproduces the observed pile-up of exoplanetary gas giants beyond 1 au, although more detailed planet population synthesis calculations are needed in the future.

Orbit recovery problems are a class of problems that often arise in practice and various forms. In these problems, we aim to estimate an unknown function after being distorted by a group action and observed via a known operator. Typically, the observations are contaminated with a non-trivial level of noise. Two particular orbit recovery problems of interest in this paper are multireference alignment and single-particle cryo-EM modelling. In order to suppress the noise, we suggest using the method of moments approach for both problems while introducing deep neural network priors. In particular, our neural networks should output the signals and the distribution of group elements, with moments being the input. In the multireference alignment case, we demonstrate the advantage of using the NN to accelerate the convergence for the reconstruction of signals from the moments. Finally, we use our method to reconstruct simulated and biological volumes in the cryo-EM setting.

The energy levels of hydrogen-like atoms are obtained from the phase-space quantization, one of the pillars of the old quantum theory, by three different methods - (i) direct integration, (ii) Sommerfeld's original method, and (iii) complex integration. The difficulties come from the imposition of elliptical orbits to the electron, resulting in a variable radial component of the linear momentum. Details of the calculation, which constitute a recurrent gap in textbooks that deal with phase-space quantization, are shown in depth in an accessible fashion for students of introductory quantum mechanics courses.

Recent progress in large language models demonstrates that hybrid architectures--combining self-attention mechanisms with structured state space models like Mamba--can achieve a compelling balance between modeling quality and computational efficiency, particularly for long-context tasks. While these hybrid models show promising performance, systematic comparisons of hybridization strategies and analyses on the key factors behind their effectiveness have not been clearly shared to the community. In this work, we present a holistic evaluation of hybrid architectures based on inter-layer (sequential) or intra-layer (parallel) fusion. We evaluate these designs from a variety of perspectives: language modeling performance, long-context capabilities, scaling analysis, and training and inference efficiency. By investigating the core characteristics of their computational primitive, we identify the most critical elements for each hybridization strategy and further propose optimal design recipes for both hybrid models. Our comprehensive analysis provides practical guidance and valuable insights for developing hybrid language models, facilitating the optimization of architectural configurations.

Named for orbital kinship with Pluto, the Plutinos are a prominent group of Kuiper Belt objects whose orbital periods are in libration about the 3/2 ratio with Neptune's. We investigate the long term orbital dynamics of known Plutinos, with attention to the additional libration (or lack thereof) of their argument of perihelion, g, a well-known characteristic of Pluto's orbit. We show that the g librators amongst the Plutinos cluster around an arc in the eccentricity--inclination parameter plane. This previously unreported dynamical structure is owed to a family of periodic orbits of the third kind in the restricted problem of three bodies, identified by Poincar\'e at the end of the 19th century. Approximately sixteen percent of the currently known Plutinos exhibit g librations, a far greater fraction than the ratios of the associated libration frequencies. These results may offer new constraints for theoretical models of the dynamical history of the Plutinos and of the orbital migration history of the giant planets.

Permutation Entropy and statistiCal Complexity Analysis for astRophYsics (PECCARY) is a computationally inexpensive, statistical method by which any time-series can be characterized as predominantly regular, complex, or stochastic. Elements of the PECCARY method have been used in a variety of physical, biological, economic, and mathematical scenarios, but have not yet gained traction in the astrophysical community. This study introduces the PECCARY technique with the specific aims to motivate its use in and optimize it for the analysis of astrophysical orbital systems. PECCARY works by decomposing a time-dependent measure, such as the x-coordinate or orbital angular momentum time-series, into ordinal patterns. Due to its unique approach and statistical nature, PECCARY is well-suited for detecting preferred and forbidden patterns (a signature of chaos), even when the chaotic behavior is short-lived or when working with a relatively short duration time-series or small sets of time-series data. A variety of examples are used to demonstrate the capabilities of PECCARY. These include mathematical examples (sine waves, varieties of noise, sums of sine waves, well-known chaotic functions), a double pendulum system, and astrophysical tracer particle simulations with potentials of varying intricacies. Since the adopted timescale used to diagnose a given time-series can affect the outcome, a method is presented to identify an ideal sampling scheme, constrained by the overall duration and the natural timescale of the system. The accompanying PECCARY Python package and its usage are discussed.

Recent advances have enabled the discovery of a population of potentially Earth-like planets, yet their orbital eccentricity, which governs their climate and provides clues about their origin and dynamical history, is still largely unconstrained. We identify a sample of 17 transiting exoplanets around late-type stars with similar radii and irradiation to that of Earth and use the "photoeccentric effect" - which exploits transit durations - to infer their eccentricity distribution via hierarchical Bayesian modelling. Our analysis establishes that these worlds further resemble Earth in that their eccentricities are nearly circular (mean eccentricity =0.060_{-0.028}^{+0.040} and leq0.15), with the exception of one outlier of moderate eccentricity. The results hint at a subset population of dynamically warmer Earths, but this requires a larger sample to statistically confirm. The planets in our sample are thus largely subject to minimal eccentricity-induced seasonal variability and are consistent with emerging via smooth disk migration rather than violent planet-planet scattering.

In this study, the spin-orbit torque (SOT) in light metal oxide systems is investigated using an experimental approach based on harmonic Hall voltage techniques in out-of-plane (OOP) angular geometry for samples with in-plane magnetic anisotropy. In parallel, an analytical derivation of this alternative OOP harmonic Hall detection geometry has been developed, followed by experimental validation to extract SOT effective fields. In addition, to accurately quantifying SOT, this method allows complete characterization of thermoelectric effects, opening promising avenues for accurate SOT characterization in related systems. In particular, this study corroborates the critical role of naturally oxidized copper interfaced with metallic Cu in the generation of orbital current in Co(2)|Pt(4)|CuOx(3), demonstrating a two-fold increase in damping-like torques compared to a reference sample with an oxidized Al capping layer. These findings offer promising directions for future research on the application aspect of non-equilibrium orbital angular momentum.