Materials Science · Cross-listed from physics.app-ph
SPARSE – Efficient High-Resolution SEM Imaging of Rare Microstructural Features Across Large Areas by Selective Rescanning
Tom Reclik, Jan Gerlach, Maximilian A. Wollenweber et al. (+3 more)
Characterisation of rare microstructural features in scanning electron microscopy (SEM) requires imaging large areas at high resolution. This leads to prohibitively long acquisition times. We present an open-source Python framework that addresses this bottleneck through a two-stage approach: a fast scan identifies regions of interest, which are then selectively rescanned with imaging parameters suitable for quantitative analysis. The framework defines a generic microscope interface and a modular detection interface, allowing adaptation to different microscope platforms and detection methods. Scanning, detection, and rescanning are parallelized using separate processes, ensuring that computation time does not extend acquisition time. The two processes communicate exclusively through queues, avoiding shared mutable state and eliminating the need for explicit synchronization. We validate the framework on damage detection in dual-phase DP800 steel using a Tescan Clara SEM. For a representative configuration a detection rate of 99 % is achieved at approximately 58 % of the conventional acquisition time. At 95 % detection rate, acquisition time drops to 19 %. These time savings estimates represent lower bounds based on the ratio of scanned pixels. The complete implementation will be made available upon publication and upon request during peer-review.
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All authors Tom Reclik, Jan Gerlach, Maximilian A. Wollenweber, Yannis P. Korkolis, Sandra Korte-Kerzel, Ulrich Kerzel
Mesoscale and Nanoscale Physics
Parametric Resonance and RF-to-THz Frequency Conversion in Semiconductor Plasmonic Crystals
G. R. Aizin, J. Mikalopas and M. Shur
We show that
plasma excitations in nanoscale field-effect transistor structures with periodic alternation of gated and ungated regions (plasmonic
crystals) differ fundamentally from conventional plasmons in isolated gated or ungated regions. In contrast to the linear dispersion of purely gated plasmons and the square-root dispersion of ungated plasmons, these collective modes also exhibit a
parabolic dispersion law characterized by a finite effective mass. We call these excitations "rotonic plasmons" emphasizing the analogy to roton-like excitations. The dynamics of rotonic plasmons are governed by a generalized Mathieu equation, describing either resonant or non-resonant parametric excitations of rotonic plasmons depending on damping. These nonlinear resonances can be efficiently driven by gate-voltage pumping, avoiding the spatial nonuniformities and electron drift velocity saturation effects associated with current-driven excitation. Gate-voltage pumping enables much higher terahertz (THz) power levels in plasmonic
crystals. More importantly, in contrast to source-drain excitation, gate voltage pumping has the same gate voltage swing over large area transistors or transistor arrays. We develop a unified theory of rotonic plasmons and demonstrate their application for RF to THz frequency multiplication and THz generation. Starting from the general dispersion relation in plasmonic
crystals based on coupled gated-ungated regions with two-dimensional electron gas, we derive the
parabolic ("rotonic") plasmon spectrum and establish its analogy with roton-like excitations. The analysis predicts parametric instabilities in III-N and III-V plasmonic
crystals under gate-voltage pumping. The results confirm that these systems can function as tunable, compact THz sources and detectors suitable for emerging 6G communications and sensing applications.
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Materials Science
Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data
Massimiliano Lupo Pasini, Jong Youl Choi, Kshitij Mehta et al. (+8 more)
We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles
datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-
dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The resulting model enables billion-scale screening, evaluating 1.1 billion atomistic structures in 50 seconds, compressing a workload that would require years of first-principles computation, and supports data-scarce fine-tuning across diverse downstream tasks. We quantify precision-performance tradeoffs (BF16/FP32/FP64), demonstrate transfer across twelve chemically diverse downstream tasks, and establish seamless strong- and weak-scaling across Frontier, Aurora, and Perlmutter. This work allows fast and reliable exploration of vast chemical design spaces that are otherwise inaccessible to first-principles methods.
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All authors Massimiliano Lupo Pasini, Jong Youl Choi, Kshitij Mehta, Richard Messerly, Rylie Weaver, Linda Ungerboeck, Isaac Lyngaas, Benajmin Stump, Ashwin M. Aji, Karl W. Schulz, Jorda Polo
Superconductivity
Direct laser micromachining of superconducting terahertz Josephson plasma emitters
Reo Yamaguchi, Takuma Sakurai, Kazuhiro Yamaki et al. (+6 more)
We demonstrate a rapid, maskless fabrication method for superconducting terahertz Josephson
plasma emitters (JPEs) based on direct ultraviolet
laser micromachining of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi-2212) single
crystals. Although machining debris is formed near the processed regions, uniform stacks of intrinsic Josephson junctions are preserved inside the
crystal, enabling stable terahertz emission. Devices fabricated with Ag, Cu, and Cr electrodes all exhibited terahertz radiation, with Cu electrodes showing performance comparable to Ag while offering a low-cost alternative. Spectroscopic and polarization analyses indicate that the emitted radiation is elliptically polarized and dominated by the geometrical cavity resonance mode. Structural and electrical characterizations reveal that the machining width and depth are not limited by the optical spot size but are governed by the anisotropic thermal conductivity of Bi-2212, consistent with a thermally dominated
laser ablation process. This direct
laser micromachining approach provides a fast and versatile fabrication technique for JPEs and is broadly applicable to superconducting electronics and terahertz devices.
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All authors Reo Yamaguchi, Takuma Sakurai, Kazuhiro Yamaki, Akinobu Irie, Junichiro Kato, Taichiro Nishio, Shigeyuki Ishida, Hiroshi Eisaki, Manabu Tsujimoto
Materials Science
Environment-dependent tight-binding models from ab initio pseudo-atomic orbital Hamiltonians
Marco Buongiorno Nardelli
Ab initio pseudo-atomic orbital (PAO)
Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same
Hilbert space as a conventional Slater–Koster tight-binding model, thereby providing an exact ab initio representation without any loss of accuracy. Building on this correspondence, we develop an environment-dependent tight-binding (EDTB) framework in which Slater–Koster hopping integrals are augmented with bond-screening functions that capture the local coordination environment. All parameters are determined by fitting to the PAO
eigenvalue spectrum across multiple atomic configurations simultaneously, which breaks the degeneracy between screening and hopping parameters and yields physically meaningful, transferable models capable of generating
Hamiltonians for large systems with ab initio precision. We demonstrate the efficiency and accuracy of the approach on four prototypical systems: bulk platinum, silicon surfaces, Si/Ge~[001] superlattices, and twisted
bilayer graphene with up to $4{,}324$ atoms. The method is implemented in the \paoflow{} code and integrates seamlessly with its full post-processing suite, enabling the evaluation of a broad range of electronic, optical, and transport properties.
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Materials Science
Ultra-high-vacuum cluster tool for epitaxial synthesis and optical spectroscopy of reactive 2D materials
M. Dembecki, J. Schabesberger, M. Bissolo et al. (+8 more)
The large-area synthesis of high-crystalline-quality two-dimensional (2D) materials is at the core of novel material integration for
semiconductor technology. This effort relies on developing fabrication and characterization techniques that can uncover the material's intrinsic properties by preserving its pristine conditions. In this article, we present an all ultra-high-
vacuum cluster for the growth using molecular beam epitaxy of 2D
semiconductors that are unstable under ambient conditions and optical spectroscopy using low temperature (20 K) photoluminescence and Raman scattering. The optical chamber of the setup provides micrometer scale spatial resolution and the ability to scan the entire wafer. The performance of its setup regarding spatial resolution, temperature control over a temperature range of 20-300 K using a closed-cycle cryostat and long-term preservation are demonstrated using as-grown post-transition metal monochalcogenides. Furthermore, we introduce a deconvolution-based
algorithm to recover spatial information under vibration using a system-specific point-spread function. This enables in situ analysis of the structural and optoelectronic properties of as-grown materials in their pristine form, providing rich and reproducible feedback for both fundamental studies and the optimization of scalable 2D material growth toward integration in advanced devices.
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All authors M. Dembecki, J. Schabesberger, M. Bissolo, A. Thurn, A. Ulhe, P. Avdienko, J. Ulrichs, H. Riedl, G. Koblmüller, E. Zallo, J.J. Finley
Strongly Correlated Electrons
Two pathways to break the insulating state in a correlated transition metal oxide
Joel Kuttruff, Ritwika Mandal, Marina Servol et al. (+9 more)
Correlated transition metal
oxides present exciting prospects as switches or
memory and storage devices owing to the possibility to control electronic properties using various external stimuli. While their complex behaviour is known to stem from interplay between electronic correlations, atomic structure and orbital physics, they remain poorly understood on the microscopic level. Here, we investigate such origins as a function of temperature and pressure in the transition metal
oxide Ti3O5. We find that the insulating room-temperature phase is characterized by one-dimensional zig-zag chains composed by two types of titanium dimers forming orbital selective valence bonds. At the thermal phase transition, one type of titanium dimer breaks up, resulting in an
insulator to metal transition with a large orbital repopulation between the two states. Moreover, optical spectroscopy reveals that an additional pressure-driven
insulator to metal transition occurs in Ti3O5 at room temperature. The phenomenology of this novel pressure-induced metallic transition is completely different from the insofar studied transitions and results from a competition between intra- and inter-dimer hopping. Our combined results suggest that Ti3O5 is a prototypical correlated transition metal
oxide, where both correlations as well as orbital interactions need to be considered to fully understand the
evolution of the electronic states.
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All authors Joel Kuttruff, Ritwika Mandal, Marina Servol, Céline Mariette, Hiroko Tokoro, Shin-ichi Ohkoshi, Rodolphe Sopracase, Hervé Cailleau, Laurent Cario, Etienne Janod, Maciej Lorenc, Vinh Ta Phuoc
Superconductivity
Revisiting apparent ideal diamagnetism at ambient conditions in graphene-n-heptane-permalloy systems
Rajendra Dulal, Serafim Teknowijoyo, Sara Chahid et al. (+2 more)
We previously reported apparent ideal diamagnetism at ambient conditions in a
graphene-n-heptane-permalloy system. At the same time, the experiments revealed inconsistent behavior, including signal freezing and occasional paramagnetic responses. Further measurements performed without
graphene produced similar signals, indicating that
graphene is not responsible for the observed effects. The results suggest that
magnetic field redistribution caused by inhomogeneities in the permalloy foil and experimental geometry can mimic ideal diamagnetism in sub-milligauss measurements. These findings revise the interpretation of our earlier results and emphasize caution in interpreting ultra-low-field
magnetic measurements.
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All authors Rajendra Dulal, Serafim Teknowijoyo, Sara Chahid, Vahan Nikoghosyan, Armen Gulian
Mesoscale and Nanoscale Physics
Long-range spin-polarized Josephson effect in ballistic S/F/S junctions with precessing magnetization
E. S. Andriyakhina, M. Mansouri, M. Breitkreiz et al. (+1 more)
We present a theory of ballistic N/F/S and S/F/S junctions with a uniformly precessing magnetization, which generates long-range equal-
spin superconducting correlations [Takahashi et al., Phys. Rev. Lett. 99, 057003 (2007), Houzet, Phys. Rev. Lett. 101, 057009 (2008)]. The non-
equilibrium distribution of Andreev bound states leads to a strongly non-sinusoidal current-phase relationship for large precession angles. We derive detailed results for ballistic junctions involving partially and fully polarized ferromagnets. In the fully polarized half-metal limit, the magnetization precession switches the junction from an "off" state with vanishing subgap current to an "on" state with finite Andreev conductance and finite Josephson current.
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All authors E. S. Andriyakhina, M. Mansouri, M. Breitkreiz, P. W. Brouwer
Disordered Systems and Neural Networks · Cross-listed from hep-th
Emergent States and Algebras from the Double-Scaling limit of Pure States in SYK
Harshit Rajgadia and Jiuci Xu
Recent work has emphasized a subtlety of large- $N$ limits in AdS/CFT: a sequence of pure states in the microscopic theory need not remain pure with respect to the emergent
algebra of observables. We study this phenomenon for Kourkoulou-Maldacena (KM) states in the double-scaling limit of the SYK model, and show that their ensemble-averaged algebraic description depends crucially on which observables survive the limit. For fermionic operators of size $N^{1/2}$, generic operators converge to the usual chord operators of double-scaled SYK. The resulting von Neumann
algebra is the standard Type II$_1$ factor, and the KM pure states at infinite temperature converge to the tracial state, so generic probes lose access to microscopic purity. We then identify a class of operators adapted to the KM state that also survives the double-scaling limit. Since the KM state may be viewed as a projection inside the tracial state, these become dressed chord creation and annihilation operators. Once included, the limiting
algebra becomes Type I$_\infty$ and the limiting state becomes pure. This gives a concrete example in which adding a sufficiently state-adapted operator to the emergent
algebra restores access to the purity of the underlying state. We further show that correlators of the dressed operators admit exact modified chord-diagram rules, derive analytic expressions for uncrossed $2n$-point and crossed four-point functions, analyze their finite-temperature semiclassical and Schwarzian limits, study a deformation of the chord
Hamiltonian that produces bound states and extends the correspondence with JT
gravity plus an EOW brane to general brane tension, and identify an emergent $U(1)$
symmetry together with its finite-$N$ violation. Finally, we discuss analogies with boundary
algebras proposed for black hole interiors and closed universes, and suggest lessons from our construction for both.
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Mesoscale and Nanoscale Physics · Cross-listed from quant-ph
Revealing the physical structure of the general quantum master equation
Eugenia Pyurbeeva and Ronnie Kosloff
The Lindblad (GKLS) master equation, which represents the mathematical form for the general
evolution of a density
matrix, is a versatile and widely-used tool in open
quantum systems. In contrast with the typical approach of imposing additional conditions on the system, such as weak coupling or energy conservation, we explore the structure of the equation with no assumptions. We demonstrate that general
quantum dynamics can be expressed through a combination of free
evolution, exchanges of some physical quantities (generalised charges), not necessarily commuting with the
Hamiltonian, between the system and the bath, and pure dephasing. This result comprises a novel perspective on
quantum master equations, employing physical processes as elemental parts. We use it to explore the dynamics and stationary states of a two-level system and show that strong coupling, particle exchange, and non-Abelian effects all share the same physical origin. Moreover, we demonstrate that the generalised Gibbs state for all three cases contains a non-commutation term, which has not been previously considered.
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Soft Condensed Matter · Cross-listed from physics.flu-dyn
Evaporative thermo-fluidics and deposition patterns in surface-active droplets
Randeep Ravesh, A R Harikrishnan and Purbarun Dhar
We investigate the thermo solutal transport phenomena and deposition patterns during the evaporation of surfactant laden droplets experimentally and through theoretical scaling based analysis. Experiments were conducted using the sessile droplet configuration in the acrylic chamber for both hydrophilic and hydrophobic substrates. Infrared thermography and particle image velocimetry measurements were conducted during evaporation to illustrate the temperature and velocity distributions, respectively. Sodium dodecyl sulphate SDS surfactant molecules enhanced the evaporation rate with an increase in concentration for the hydrophobic surface. In contrast, the evaporation rate increased up to 0.5 CMC and then decreased for droplets on a hydrophilic substrate. The evaporation rates computed from the shadowgraphy imaging were explained using the average velocities obtained from the PIV analysis. It was found that advection within the droplet is strongly dependent on surfactant concentration and wettability. Further, the theoretically obtained Marangoni velocities were in close agreement with the experimental values. It was found that Marangoni solutal advection dominates other advection mechanisms, such as Marangoni thermal advection and buoyancy driven flow. However, surfactant crowding and viscous resistance with increasing surfactant concentration can dampen the increase in solutal advection. The surface tension and viscosity measurements were also conducted with variation in surfactant concentration to understand the suppression of advection by viscous forces. The computation of contact line velocities showed sudden fluctuations, illustrating stick slip behaviour during droplet drying, complementing microscopic visual observations.
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Mesoscale and Nanoscale Physics · Cross-listed from gr-qc
Hydrodynamic Analog of the Klein Paradox: Vacuum Instability and Pair Production in a Linear Elastic Medium
Alan F. Tinoco
The Klein Paradox – the anomalous scattering of relativistic
fermions off a high potential step – signals the limit of the single-particle interpretation of the Dirac equation. While
Quantum Field Theory (QFT) resolves this via pair production, the microscopic mechanism is often obscured by abstract formalism. In this work, we investigate this phenomenon through the framework of Analog
Gravity and Condensed Matter Physics. We utilize a hydrodynamic model wherein a relativistic particle is treated as a localized elastic excitation (defect) within a continuous linear medium. We demonstrate that when the external stress (potential) exceeds the medium's binding energy threshold ($V > 2mc^2$), the system undergoes a mechanical instability analogous to dielectric breakdown. This instability naturally generates modes with inverted topological winding, which we identify as antiparticles. By solving the boundary conditions for this elastic system, we reproduce the transmission coefficients of Hansen and Ravndal and recover the Schwinger limit for pair production rates. This approach provides a clear pedagogical model based on continuum mechanics to visualize
vacuum decay processes, suggesting that the "paradox" is simply the elastic response of a medium under supercritical stress. This mechanical analogy serves as a pedagogical bridge for graduate students in condensed matter physics and advanced materials science, offering a concrete visualization of
vacuum instability that complements standard abstract QFT derivations.
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Materials Science
Configuration-dependent electronic and optical properties of 2D Mo$_{1-x}$W$_x$S$_2$ alloys across the full composition range
M. Szyszko and M. Birowska
Here we analyze multiple
symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$
alloy using density-functional theory and Monte Carlo simulations. Our results show that although structural stability and energetics are largely composition-driven, the electronic and optical properties exhibit configuration dependence, with local atomic arrangements critically shaping band-edge splitting, valley structure, effective-mass anisotropy, and optical selection rules. In contrast to the pristine monolayers, even in the absence of
spin-orbit coupling (SOC), splitting of the band edges at the $K$ point is observed across the entire composition range. In particular, while the valence-band maximum (VBM) remains largely robust, the conduction-band minimum (CBM) shows strong configuration-dependent splitting from few meV up to hundredths of meV. This behaviour leads to a non-trivial dependence of the valley energetics. Configurations with well-separated conduction bands support additional optically active transitions beyond the conventional A and B
excitons in MoS$_2$ and WS$_2$ monolayers, whereas nearly degenerate cases exhibit a reduced number of allowed transitions, observed for specific configurations at $x = 1/3$ and $x = 2/3$. These results demonstrate that the number and character of optically active transitions are governed not only by composition, but also by the microscopic arrangement of atoms. Moreover, we found the hole effective masses at the VBM show configuration-dependent anisotropy, reflecting sensitivity to local
symmetry breaking and implying direction-dependent transport.
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Superconductivity
$\mu$SR study of time-reversal symmetry constraints and bulk superfluid response in Li$_{0.95}$FeAs
Rustem Khasanov, Hubertus Luetkens and Nikolai D. Zhigadlo
We report zero-field (ZF) and transverse-field (TF)
muon-
spin rotation/relaxation ($\mu$SR) measurements on superconducting Li$_{0.95}$FeAs ($T_{\rm c}\simeq16.0$ K) grown by a high-pressure self-flux method. The ZF-$\mu$SR data show no detectable change of the electronic relaxation rate on cooling through $T_{\rm c}$, providing no evidence for time-reversal-
symmetry breaking in the superconducting state. TF-$\mu$SR measurements reveal a well-developed
vortex response with strong flux pinning and a negligible nonsuperconducting contribution, confirming that superconductivity is a bulk property of the sample. From the second moment of the internal field distribution we determine a low-temperature in-plane
magnetic penetration depth $\lambda_{ab}= 245(15)$ nm. The temperature dependence of the normalized superfluid density is well described by an effective two-gap model with $\Delta_1 = 2.0(2)$ meV and $\Delta_2 = 0.7(2)$ meV. A quantitative comparison with ARPES-based band weights shows that the $\mu$SR response is dominated by the
Fermi-surface sheets carrying the intermediate and small superconducting gaps, whereas the band hosting the largest gap contributes only about 3% to the total superfluid density and is therefore not resolved in the present analysis. Taken together, these results establish Li$_{0.95}$FeAs as a bulk multigap
superconductor without detectable time-reversal
symmetry breaking and show how $\mu$SR reconciles the gap scales reported by bulk and surface-sensitive probes in this multiband system.
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Strongly Correlated Electrons
Lifetime and spectral function of topological heavy fermions
Nemin Wei, Felix von Oppen and Leonid I. Glazman
Twisted
bilayer graphene provides a paradigmatic platform for exploring the interplay between electronic
topology and strong correlations. Within the topological heavy
fermion model [Song and Bernevig, Phys. Rev. Lett. 129, 047601 (2022)],
topology and electron interactions are brought together by including a weak hybridization between the bands of itinerant $c$- and localized $f$-electrons. Hybridization infuses concentrated Berry
curvature into the $f$-band, while leaving it flat. These band features have motivated recent proposals of a Mott semimetal phase above the
flavor-ordering temperature at charge neutrality. In this work, we develop an analytic theory of the quasiparticle dispersion and lifetime in the Mott semimetal. We reformulate the interacting flat-band
Hamiltonian as an on-site Hubbard interaction defined on a set of non-orthogonal orbitals, and compute the electron Green's function using the equation-of-motion method, in close analogy with the Hubbard-III approximation. Unlike the conventional Hubbard model, in our case this approximation is controlled by a well-defined small parameter in the theory. We evaluate the electron self-energy and demonstrate the emergence of well-defined low-energy quasiparticles with the dispersion and relaxation rate proportional to the interaction strength. The quasiparticle spectrum is well-resolved in energy and in momentum down to the very vicinity of the
Fermi level. Our results illustrate unconventional spectral properties arising from strong correlations and nontrivial
quantum geometry, and have direct relevance for spectroscopic probes such as
quantum twisting microscope experiments.
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Strongly Correlated Electrons
A Generalized Coherent State Framework for Many-Body Density of States
Deniz Coskun and R. Chitra
We develop a general framework to calculate the many-body density of states (DOS) of isolated and interacting
quantum systems. Based on the generalized coherent state formalism and the Simon-Lieb bounds for a
quantum partition function, our method provides a general method of calculation for the DOS in high-dimensional irreducible sectors. This framework further provides rigorous bounds for the ground state energy in each sector and enables the calculation of microcanonical observables across the entire spectrum. Using the Lipkin-Meshkov-Glick (LMG) model as a test bed, we validate our framework by successfully identifying
quantum phase transitions (QPTs) and excited-state
quantum phase transitions (ESQPTs) across
spin sectors. Unlike existing model-specific numerical or analytical techniques, our formalism relies on general underlying
symmetries, making it broadly applicable. Applying our method to the
ferromagnetic transverse field Ising chain with power law interactions, we demonstrate that its highest-
spin-sector DOS is qualitatively identical to that of LMG-type
Hamiltonians. Our work establishes a versatile and computationally efficient bridge between algebraic structure and many-body thermodynamics.
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Disordered Systems and Neural Networks · Cross-listed from hep-th
Hofstadter's Butterfly in AdS$_3$ Black Holes
Kazuki Ikeda and Yaron Oz
We derive the reduced Dirac
Hamiltonian on the non-rotating BTZ background and use its
redshift structure to construct a gauge-covariant single-band
lattice model on the constant-time BTZ cylinder. In equal-area coordinates the AdS radius $L$ fixes the local Gaussian
curvature, while the horizon radius $r_h$ fixes the throat size and the strength of the near-horizon
redshift. The
lattice model therefore has a direct
geometric interpretation and is not presented as an unshown reduction of the two-component Dirac
lattice. Its angular
Fourier transform yields an exact curved Harper equation with BTZ-dependent hopping amplitudes and a consistent dimensionless angular quasi-momentum. We then supplement global parameter scans with state-resolved diagnostics: spectra color-coded by mean radius, local density of states, direct flux-response versus radius correlations, and Aharonov–Bohm spectral flow and persistent current on the BTZ cycle. These results show that weaker
curvature sharpens the butterfly-like fragmentation, whereas larger horizons suppress both
magnetic and Aharonov–Bohm response by creating weakly dispersing near-horizon states.
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Soft Condensed Matter
Simulating hydrodynamic interactions in colloidal suspensions using multiparticle collision dynamics with rigid-body constraints
Michaela Bush, Jeremy C. Palmer and Michael P. Howard
We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize the velocities of the discrete sites before they participate in the MPCD collision step, then transfer momentum from the sites to the rigid body. We demonstrate that the rigid-body model produces the expected statistics for a single spherical particle and the same transport properties for a hard-sphere colloidal suspension as an equivalent model using harmonic bonds to maintain the site geometry. Importantly, the rigid-body model has less computational overhead and permits a larger simulation timestep than the harmonic-bond model, leading to a nearly order of magnitude speedup in
benchmark simulations of hard-sphere colloidal suspensions. Our method is compatible with arbitrary discretization, so it enables more efficient MPCD simulations of suspensions of colloidal particles with complex shapes.
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Soft Condensed Matter
Self-contact in a buckled elastica
Krishnan Suryanarayanan, Parth Patel, Anup Kumar Pathak et al. (+1 more)
We explore the mechanics of a terminally loaded buckled elastica under frictionless self-contact. With the aid of two integrals associated with the elastica, we propose a scale-invariant condition necessary for the onset of contact. The condition is independent of the boundary conditions, does not involve the position vectors of the material points, and delivers the value of the compressive load at which self-contact initiates. Furthermore, we show that one of the two integrals, namely the
Hamiltonian, persists after contact. We compute post-contact configurations of modes three through ten for a pinned-pinned buckled elastica. At a given value of the compressive load, we report multiple post-contact configurations for modes eight and nine. Finally, we show that an infinite force is required to transition from a point contact to a line contact in symmetric post-contact configurations of odd modes.
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All authors Krishnan Suryanarayanan, Parth Patel, Anup Kumar Pathak, Harmeet Singh
Strongly Correlated Electrons
Twisted Bilayer Graphene Lifetimes At Integer Fillings: An Analytic Result
Haoyu Hu, Yuelin Shao, Lorenzo Crippa et al. (+5 more)
Twisted
bilayer graphene near integer fillings hosts correlated single-particle excitations whose dispersion and linewidth are increasingly accessible experimentally. We study these excitations using the topological heavy-
fermion model, which captures both strong correlations and band
topology of twisted
bilayer graphene. In the decoupled limit, where both the single-particle fc hybridization and the Hund coupling between f and c electrons are absent, the model admits exact solutions in which free Dirac
fermions coexist with interacting f electrons that form zero-width Hubbard bands. By treating the fc hybridization and Hund coupling perturbatively around this solvable limit, we obtain analytical results for the single-particle self-energy. From the resulting self-energy, we derive explicit expressions for both dispersion renormalization and scattering rates of both Hubbard-band excitations and low-energy Dirac modes, thereby establishing an analytical framework for understanding correlated excitations in twisted
bilayer graphene. We analyze the scattering of the two kinds, Gamma3 and Gamma1,2, of Dirac electrons and find that they arise from different mechanisms. We also briefly investigate the effect of strain. Finally, we compare these analytical expressions with DMFT results for the same model.
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All authors Haoyu Hu, Yuelin Shao, Lorenzo Crippa, Dumitru Călugăru, Giorgio Sangiovanni, Tim Wehling, Leonid I. Glazman, B. Andrei Bernevig
Strongly Correlated Electrons
Topologically non-trivial gap function and topology-induced time-reversal symmetry breaking in a superconductor with singular dynamical interaction
Yue Yu and Andrey V. Chubukov
In many strongly correlated electron systems, non-
Fermi liquid behavior and unconventional superconductivity can be viewed as emerging from an effective 4-
fermion interaction with a singular frequency dependence. A pairing instability in such a system is qualitatively different from that in a
Fermi liquid and generally gives rise to multiple pairing states with topologically distinct gap functions. However, in the systems studied so far, a topologically trivial solution has the lowest energy. Here we show that a repulsive Hubbard-type interaction with a finite cutoff added to a model with a singular dynamical interaction selects, in some parameter range, the theretofore subleading, topologically nontrivial solution. We consider a minimal model that displays this behavior and show that the transformation between the topologically trivial and nontrivial gap functions necessarily occurs via an intermediate phase with
topology-induced breaking of time-reversal
symmetry.
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Strongly Correlated Electrons
Breakdown of the Migdal-Eliashberg theory for electron-phonon systems. Role of polarons/bi-polarons
Andrey Chubukov, Ilya Esterlis, Artem Abanov et al. (+1 more)
The Migdal-Eliashberg theory (MET) describes electrons interacting with
phonons in the adiabatic limit when the
phonon Debye frequency is much smaller than the
Fermi energy. A conventional belief is that MET holds even at strong coupling, when electron self-energy is large, and for an interaction with an optical
phonon breaks down only near the point where the dressed
phonon spectrum softens to near zero. We analyze numerically and analytically a different option for this case—a collapse to a polaronic/bipolaronic ground state. The last scenario has never been analyzed in precise quantitative terms for a generic electron density. Using variational considerations, we establish rigorous upper bounds on the coupling $\lambda$, at which a
Fermi-
liquid state transforms into the bipolaron/polaron state. We show that at small and near-maximum densities, this happens well before a dressed
phonon softens. This is true both in two- and three-dimensional systems; in the latter, the upper bound on $\lambda$ tends to zero in the limit of small or near-full density. We present analytical
reasoning for this behavior based on hints extracted from exact diagrammatic treatment of the on-site Holstein model for the
spin polarized case and argue that polarons are produced by
fermions with energies comparable to the bandwidth; i.e., polaron formation is outside the realm of MET. Closer to half-filling, the leading instability upon increasing $\lambda$ is toward a charge-density-wave state (CDW), and there exists a strong coupling regime of MET near this instability, while the polaron/bipolaron state develops at larger $\lambda$ out of a CDW-ordered state and inherits a CDW order over some range of coupling.
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All authors Andrey Chubukov, Ilya Esterlis, Artem Abanov, Nikolay Prokof'ev
Strongly Correlated Electrons
Limits of validity for Migdal-Eliashberg theory: role of polarons/bi-polarons
Nikolay Prokof'ev, Ilya Esterlis, Artem Abanov et al. (+1 more)
It is widely believed that in the adiabatic limit the
Fermi liquid state of an electron-
phonon system, described by Migdal-Eliashberg theory, remains stable until the dressed
phonon softens. Our variational and analytic analysis of the prototypical Holstein model shows that, in a wide range of fillings both in 3D and 2D, a polaronic/bipolaronic state emerges before
phonon softening; at small filling in 3D this happens already at weak coupling. We show that a polaronic/bipolaronic state emerges, upon increasing coupling, via an intermediate pseudogap-type mixed state, in which some
fermions retain
Fermi liquid behavior, yet Luttinger's
theorem is violated. At even larger couplings the density of states gradually approaches its form in the atomic limit.
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All authors Nikolay Prokof'ev, Ilya Esterlis, Artem Abanov, Andrey Chubukov
Statistical Mechanics · Cross-listed from quant-ph
Operator space transport in collective spin Lindbladians
Dominik Nemeth, Ahsan Nazir, Robert-Jan Slager et al. (+1 more)
Boundary time
crystals (BTCs) are paradigmatic examples of continuous time
crystals that emerge in collective, dissipative
quantum systems. Their microscopic origin, however, remains obscured by the complexity of Lindbladian many-body dynamics and has largely been investigated through semiclassical and numerical approaches. Here, we develop an exact operator space framework for collective
spin Lindbladians based on irreducible tensor representations. We map the Lindbladian dynamics onto a local non-Hermitian hopping problem, where weak
symmetries impose selection rules on operator transport, while the hopping amplitudes and their relative strengths determine the resulting dynamical regimes. We identify the microscopic ingredients that distinguish models supporting conventional collective precession from those supporting BTC dynamics. Our approach further reveals how non-unital dissipation can provide a source for the traceless operator subspace, providing a microscopic mechanism for the reduced sensitivity of BTC dynamics to initial conditions beyond mean-field descriptions. More broadly, our results establish operator space transport as a general perspective for understanding dissipative many-body dynamics and its connections to non-Hermitian phenomena.
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All authors Dominik Nemeth, Ahsan Nazir, Robert-Jan Slager, Alessandro Principi
Strongly Correlated Electrons
Quantum Charge-4e Superconductivity and Deconfined Pseudocriticality in the Attractive SU(4) Hubbard Model
Zhou-Quan Wan, Huan Jiang, Xuan Zou et al. (+2 more)
Unlike conventional charge-2e
superconductors, a charge-4e
superconductor exhibits long-range coherence of electron quartets rather than Cooper pairs. Clear zero-temperature realizations of charge-4e superconductivity remain rare. Here, we investigate the zero-temperature phase diagram of the attractive SU(4) Hubbard model with numerically exact, large-scale
quantum Monte Carlo (QMC) simulations overcoming major technical hurdles. We identify both charge-2e and charge-4e superconducting phases. Upon increasing interaction, charge-2e correlations are suppressed and eventually vanish, while the charge-4e correlations remain robust and converge with system size, signaling the onset of a quartet-condensed phase. Interestingly, across the charge-2e–charge-4e transition, single electrons remain gapped, while charge-2e correlations exhibit a scaling behavior inconsistent with a conventional Landau description. These features are naturally captured by a fractionalized framework in which the physical charge-2e order parameter is a composite field coupled to an emergent non-Abelian gauge structure. We formulate an Sp(4) gauge-
Higgs theory that realizes deconfined
quantum pseudocriticality between the
Higgs (charge-2e) phase and the confined (charge-4e) phase. The Sp(4) gauge-
Higgs theory yields pseudocriticality through a fixed-point collision, and its one-loop collision-point exponents quantitatively track the QMC results. Our results establish charge-4e superconductivity as a bona fide zero-temperature phase, provide a simple model for future studies in a numerically exact framework, and reveal an unconventional route to superconducting criticality.
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All authors Zhou-Quan Wan, Huan Jiang, Xuan Zou, Shiwei Zhang, Shao-Kai Jian
Strongly Correlated Electrons
Divergent spin conductivity on the verge of ferromagnetic quantum criticality
Sondre Duna Lundemo and Asle Sudbø
We show that the
spin conductivity of a metal approaching a
ferromagnetic quantum critical point exhibits divergent fluctuation corrections. This effect arises from critical
spin fluctuations and constitutes a
spin analog of the Aslamazov-Larkin theory of paraconductivity in
superconductors. The
spin current is derived in linear response within a Gaussian-level treatment of the effective action for a system with easy-plane
magnetic anisotropy. We demonstrate the consistency of our
spin transport theory by showing that it (i) fulfills the Ward identity and (ii) yields vanishing
spin stiffness in the normal state. The critical enhancement of the
spin conductivity is interpreted as incipient
spin superfluidity in the
quantum critical region. This is further supported by a physical picture based on the current-loop representation of the easy-plane ferromagnet.
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Strongly Correlated Electrons
Controlled Loop Expansion for the Topological Heavy Fermion Model
Yaar Vituri and Erez Berg
We develop a controlled theoretical framework for the topological heavy
fermion model relevant to magic-angle twisted
bilayer graphene, where low density conduction electrons hybridize with a
lattice of strongly interacting f-sites. By tracing out the localized electrons, we derive an effective action for the conduction electrons with long-range in time effective interactions, built from correlators of the single f-site problem. We identify a small hybridization-phase-space parameter resulting in a controlled loop expansion, enabling the derivation of nonperturbative results in either the interaction or the hybridization strength. To tree-level, the results are equivalent to the Hubbard I approximation. At higher loop order, we derive two key results applicable to temperatures above the
flavor ordering temperature and below the on-site charging energy: 1) the quasi-particle lifetime, 2) the
flavor susceptibility of the system. Remarkably, despite being strongly interacting, we find the susceptibility to accurately obey a Curie-Weiss law parametrically close to the Curie temperature.
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Quantum Gases · Cross-listed from quant-ph
AI-Enabled Decoding of Qubit Loss for Quantum Error-Correcting Codes
Yuqing Wang, Xiaotian Nie, Jiale Dai et al. (+4 more)
Qubit loss is a major source of error in
quantum computation, as it invalidates the algebraic structure of the standard stabilizer formalism for
quantum error-correcting codes. On the one hand, it complicates decoding; on the other hand, it introduces
stochastic flicker patterns in stabilizers as a hallmark of
qubit loss. Here, we develop an artificial-intelligence-enabled decoder based on a spatiotemporal Graph Neural Network (STGNN) architecture to extract spatial and temporal correlations from syndrome histories. Our decoder performs a dual-head task, simultaneously correcting standard Pauli errors and identifying the locations of
qubit loss. Our decoder achieves significantly higher logical accuracy than both the traditional minimum-weight perfect matching (MWPM)
algorithm and even delayed-erasure MWPM decoders that use
qubit loss information from the final round as input. Our decoder can also identify more than 90% of loss locations after accumulating stabilizer measurements over the subsequent ten rounds, thereby facilitating
qubit reinitialization, for instance, via the continuous loading technique on the atom array platform. For both tasks, our STGNN performs nearly identically to a modified version of AlphaQubit, but it employs a parallel input structure, giving it an advantage in inference time over modified AlphaQubit's recurrent input structure. This work provides a robust and scalable framework for correcting
qubit loss errors, paving the way for more efficient fault-tolerant
quantum computation.
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All authors Yuqing Wang, Xiaotian Nie, Jiale Dai, Zhongyi Ni, Tao Zhang, Hui Zhai, Linghui Chen