Other Condensed Matter
On the comparison of models and experiments in the study of DNA open states: the problem of degrees of freedom
Alexey S. Shigaev and Victor D. Lakhno
Simple mechanical models of DNA play an important role in studying the dynamics of its open states. The main requirement when developing a DNA model is the correct selection of its effective potentials and parameters based on experimental data. At the same time, various experiments allow us to "see" different types of DNA open states. Consideration of this feature is one of the most important conditions in the development, optimization, and parameterization of any mechanical model. Violation of this condition, i.e., the comparison of incomparable characteristics, leads to critical errors. The present investigation is devoted to the problem of degrees of freedom of DNA bases taken into account in mechanical models. Using the Peyrard-Bishop-Dauxois model as an example, two types of errors in interpreting experimental data when compared with the model are examined. The first one is a mismatch between the open state types in the model and experiment. The second one is an incorrect specification of the "threshold coordinate" of the open state. The concept of the effective total threshold coordinate of the radial separation of DNA strands for registration of opening is introduced. It is shown that correct interpretation of experimental data can actually eliminate discrepancies with theory.
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Soft Condensed Matter
Composition-agnostic prediction of self-assembly in multicomponent amphiphile mixtures from molecular structure
Yuuki Ishiwatari, Takahiro Yokoyama, Tomoya Kojima et al. (+2 more)
Predicting self-assembly in multi-component amphiphilic systems is challenging due to the complexity of intercomponent interactions and the combinatorial growth of possible formulations. In this study, we develop a unified machine-learning framework that directly predicts self-assembly behavior from the molecular structures of constituent components, independent of the number or identity of those components. We extend the critical packing parameter (CPP) to multi-component systems and generate a large
dataset of self-assembled morphologies using dissipative particle dynamics (DPD) simulations. By systematically evaluating twelve combinations of feature extraction methods and model architectures, we find that models incorporating a fully connected graph convolutional network (GCN) layer achieve superior performance, with the GCN-GCN architecture accurately capturing both intramolecular relationships and intercomponent interactions. Notably, this model exhibits strong extrapolative capability: it accurately predicts CPP values for five-component mixtures even when trained only on systems with fewer components, and it maintains high accuracy for mixtures composed of molecular species that are entirely absent from the training data. These results demonstrate that a composition-agnostic predictive framework can enable efficient virtual screening and provide a foundation for the rational design of complex amphiphilic materials.
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All authors Yuuki Ishiwatari, Takahiro Yokoyama, Tomoya Kojima, Taisuke Banno, Noriyoshi Arai
Mesoscale and Nanoscale Physics
Topological-Insulator and Spintronic Boundary Electrodynamics for MRI RF Coils: A Theoretical Framework for Loss, Noise, and Reciprocity
Zoran Milosavljevic
MRI radiofrequency (RF) coils are ultimately limited by conductor loss, thermal noise, and reciprocity constraints associated with conventional metallic boundary conditions. These limitations become more severe at higher static fields, where operating frequencies increase and current distributions are governed by surface impedance and electromagnetic coupling in the near field. In this work we develop a theoretical framework that incorporates topological-
insulator (TI) surface transport and spintronic interface physics into RF coil electrodynamics. Starting from the Dirac surface
Hamiltonian and linear-response (Kubo/Drude) transport, we derive an effective complex surface impedance for TI-coated conductors and establish modified boundary conditions for tangential fields in the presence of
spin–momentum locking and
spin–charge coupling. We then analyze time-reversal-
symmetry-breaking TI/ferromagnet interfaces, where an anomalous
Hall surface conductivity produces antisymmetric admittance and enables nonreciprocal RF response. Finally, we connect these results to MRI metrics including coil quality factor, thermal noise, and receive sensitivity through reciprocity-based formulations. The framework identifies parameter regimes in which topological and spintronic surface transport could reduce RF dissipation, modify noise mechanisms, and enable coil-level nonreciprocity without conventional ferrites.
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Superconductivity
Machine Learning-Guided Discovery of Kagome Superconductors YRu3B2 and LuRu3B2
Rose Albu Mustaf, Sajilesh K. P., Sanu Mishra et al. (+9 more)
We report the experimental discovery of bulk superconductivity in two kagome
lattice compounds, YRu$_3$B$_2$ and LuRu$_3$B$_2$, which were predicted through machine learning-accelerated high-throughput screening combined with first principles calculations. These materials crystallize in the hexagonal CeCo$_3$B$_2$-type structure with planar kagome networks formed by Ru atoms. We observe superconducting critical temperatures of $T_{c} = 0.81$~K for YRu$_3$B$_2$ and $T_{c} = 0.95$~K for LuRu$_3$B$_2$, confirmed through magnetization and specific heat measurements. Both compounds exhibit nearly 100% superconducting volume fractions, demonstrating bulk superconductivity. Compared with LaRu$_3$Si$_2$, YRu$_3$B$_2$ and LuRu$_3$B$_2$ show a more dispersive Ru local $d_{x^2-y^2}$ quasi-flat band (and thus a reduced DOS at $E_F$) together with an overall hardening of the
phonon spectrum, both of which lower the electron-
phonon coupling (EPC) constant $\lambda$. Meanwhile, the dominant real-space EPC between Ru local $d_{x^2-y^2}$ states and the low-frequency Ru in-plane local $x$ branch remains nearly unchanged, indicating that the reduction of $\lambda$ originates from the $d_{x^2-y^2}$ DOS reduction and the overall
phonon hardening. Superfluid weight calculations show that conventional contributions dominate over
quantum geometric effects due to the dispersive nature of bands near the
Fermi level. This work demonstrates the effectiveness of integrating machine learning screening, first principles theory, and experimental synthesis for accelerating the discovery of new superconducting materials.
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All authors Rose Albu Mustaf, Sajilesh K. P., Sanu Mishra, Junze Deng, Yi Jiang, Kaja H. Hiorth, Eeli O. Lamponen, Martin Gutierrez-Amigo, Päivi Törmä, Miguel A.L. Marques, B. Andrei Bernevig, Emilia Morosan
Quantum Gases
Localization from Infinitesimal Kinetic Grading: Finite-size Scaling, Kibble-Zurek Dynamics and Applications in Sensing
Argha Debnath, Ayan Sahoo and Debraj Rakshit
We study a one-dimensional
lattice model with site-dependent nearest-neighbor hopping amplitudes that follow a power-law profile. The hopping variation is controlled by a grading exponent, $|alpha|$, which serves as the tuning parameter of the system. In the thermodynamic limit, the ground state becomes localized in the limit $|alpha| \to 0$, signaling the presence of a critical point characterized by a diverging localization length. Using exact diagonalization methods, we perform finite-size scaling analysis, and extract the associated critical exponent governing the near-critical behavior. To further characterize the criticality, we analyze inverse participation ratio (IPR), energy gap between the ground and first excited state, and fidelity-susceptibility. We also investigate the nonequilibrium dynamics by linearly ramping the hopping profile at various rates and tracking the
evolution of the localization length and the IPR. The Kibble-Zurek mechanism successfully explains the resulting dynamics of the system via the critical exponents obtained from static scaling analysis. Beyond its fundamental significance, the kinetic-grading-induced localization transition provides a natural platform for
quantum sensing. Using the critical enhancement of the
quantum Fisher information (QFI), we demonstrate that the system enables
quantum-enhanced parameter estimation of the grading exponent. We propose both adiabatic and dynamical
quantum critical sensors and demonstrate that they exhibit enhanced scaling of the QFI. Our results therefore establish graded kinetic systems not only as a new setting for localization physics, but also as a potential resource for designing
quantum-enhanced sensing devices.
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Materials Science
A High-Flux and High-Efficiency Setup for Magneto-Infrared Spectroscopy
Zeping Shi, Wenbin Wu, Zhiwei Zhang et al. (+14 more)
We report the design and implementation of a high-flux, high-efficiency magneto-infrared spectroscopy system optimized for broadband measurements in high
magnetic fields. The setup integrates a
Fourier transform infrared spectrometer, a 12 T cryogen-free superconducting magnet, precision-polished and gold-plated light tubes, custom-designed reflective focusing modules for Faraday and Voigt geometries, and an external multi-detector chamber with motorized selection. Optical throughput is maximized by reducing light tube loss from 65.5%/m to 22.0%/m via abrasive flow and mechanical polishing followed by gold electroplating, and by adopting a single-on-axis
parabolic-mirror Faraday module that increases the effective numerical aperture from 0.14 to 0.36, enhancing collection efficiency by nearly an order of magnitude. An eight-position motorized sample stage and fully automated control over
magnetic field, temperature, optical path, and detector choice enable high-throughput measurements without repeated warm-ups. The optimized configuration achieves a root-mean-square noise level of 0.0061% in a 2-minute integration for a 40% reflectivity sample, corresponding to a signal-to-noise ratio exceeding 16000. System capabilities are demonstrated by resolving weak replica bands in EuCd2As2 and faint Landau level transitions in LaAlSi.
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All authors Zeping Shi, Wenbin Wu, Zhiwei Zhang, Yuhan Du, Chenyao Xu, Guangyi Wang, Mingsen Zhou, Congming Hao, Xianghao Meng, Xiangyu Jiang, Chunhui Pan, Wei Lu, Hao Shen, Haifeng Pan, Zhenrong Sun, Junhao Chu, Xiang Yuan
Materials Science · Cross-listed from quant-ph
Roadmap: 2D Materials for Quantum Technologies
Qimin Yan, Tongcang Li, Xingyu Gao et al. (+29 more)
Two-dimensional (2D) materials have emerged as a versatile and powerful platform for
quantum technologies, offering atomic-scale control, strong
quantum confinement, and seamless integration into heterogeneous device architectures. Their reduced dimensionality enables unique
quantum phenomena, including optically addressable
spin defects, tunable single-
photon emitters, low-dimensional magnetism, gate-controlled superconductivity, and correlated states in Moiré superlattices. This Roadmap provides a comprehensive overview of recent progress and future directions in exploiting 2D materials for
quantum sensing, computation, communication, and simulation. We survey advances spanning
spin defects and
quantum sensing,
quantum emitters and nonlinear photonics, computational theory and data-driven discovery of
quantum defects, spintronic and magnonic devices, cavity-engineered
quantum materials, superconducting and hybrid
quantum circuits,
quantum dots, Moiré
quantum simulators, and
quantum communication platforms. Across these themes, we identify common challenges in defect control, coherence preservation, interfacial engineering, and scalable integration, alongside emerging opportunities driven by machine$-$learning$-$assisted design and integrated experiment$-$theory feedback loops. By connecting microscopic
quantum states to mesoscopic excitations and macroscopic device architectures, this Roadmap outlines a materials-centric framework for integrating coherent
quantum functionalities and positions 2D materials as foundational building blocks for next-generation
quantum technologies.
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All authors Qimin Yan, Tongcang Li, Xingyu Gao, Sumukh Vaidya, Saakshi Dikshit, Yue Luo, Stefan Strauf, Reda Moukaouine, Anton Pershin, Adam Gali, Zhenyao Fang, Harvey Stanfield, Ivan J. Vera-Marun, Michael Newburger, Simranjeet Singh, Tiancong Zhu, Mauro Brotons-Gisbert, Klaus D. Jöns, Brian D. Gerardot, Brian S. Y. Kim, John R. Schaibley, Kyle L. Seyler, Jesse Balgley, James Hone, Kin Chung Fong, Lin Wang, Guido Burkard, Yihang Zeng, Tobias Heindel, Serkan Ateş, Tobias Vogl, Igor Aharonovich
Materials Science
Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility
Kleuton A. L. Lima, José A. dos S. Laranjeira, Neymar J. N. Cavalcante et al. (+4 more)
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of alternating diamond-like and square units, while thermodynamic assessments indicate a negative formation energy, suggesting high intrinsic stability.
Phonon spectra confirm dynamical robustness, and ab initio molecular dynamics simulations at 1000~K validate its thermal resilience. Furthermore, the system exhibits an indirect bandgap of 1.58 eV at the HSE06 level, anisotropic mechanical behavior, and a broadband optical response, reinforcing its potential for nanoelectronic and optoelectronic applications. The highly anisotropic mechanical behavior is characterized by an in-plane Young's modulus ranging from 80 to 550 GPa, depending on crystallographic direction. Additionally, the electronic transport properties exhibit pronounced anisotropy, with hole mobilities reaching up to 5.83 x 10^6 cm^2/V . s and electron mobilities up to 6.40 x 10^6 cm^2/V . s along different crystallographic directions, highlighting the material's potential for directionally selective nanoelectronic device applications.
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All authors Kleuton A. L. Lima, José A. dos S. Laranjeira, Neymar J. N. Cavalcante, Nicolas F. Martins, Julio R. Sambrano, Douglas S. Galvão, Luiz A. Ribeiro Jr
Superconductivity
High efficiency superconducting diode effect in a gate-tunable double-loop SQUID
Wyatt Gibbons, Teng Zhang, Kevin Barrow et al. (+3 more)
In superconducting
quantum interference devices (SQUIDs), the superconducting diode effect may be generated by interference of multiple harmonic components in the current-phase relationships (CPRs) of different branches forming SQUID loops. Through the inclusion of two gate-tunable Josephson junctions in series in each interference branch of a double-loop SQUID, we demonstrate independent control over both the harmonic content and the amplitude of three interfering CPRs, facilitating significant improvement in the maximum diode efficiency. Through optimized gate-controlled tuning of individual Josephson energies, diode efficiency exceeding 50% is demonstrated. Flux-dependent oscillations show quantitative agreement with a simple model of SQUID operation.
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All authors Wyatt Gibbons, Teng Zhang, Kevin Barrow, Tyler Lindemann, Jukka I. Väyrynen, Michael J. Manfra
Strongly Correlated Electrons
Applicability of the cumulant expansion method for the calculation of transport properties in electron-phonon systems
Petar Mitrić, Veljko Janković, Darko Tanasković et al. (+1 more)
We assess the accuracy of the cumulant expansion (CE) method, combined with the independent-particle approximation (IPA), for calculating charge mobility in electron-
phonon systems. As representative testbeds, we consider the Peierls and Fröhlich models, which serve as simplified frameworks where accurate or numerically exact
benchmarks are available. These are used to compare the CE results with those obtained using the Boltzmann formalism, the Migdal approximation, and its self consistent extension-approaches that are presently the most commonly employed alternatives for transport calculations. Supported by analytical arguments based on spectral sum rules and by our previous results for the Holstein model, we argue that, for weak to moderate coupling strengths and not-too-low temperatures, the CE within the IPA framework yields accurate results. In the case of the Peierls model, the role of vertex corrections is also discussed.
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All authors Petar Mitrić, Veljko Janković, Darko Tanasković, Nenad Vukmirović
Soft Condensed Matter
Memory-Induced Transport and Arrest in Flashing Ratchets: From Superdiffusion to Clustering
Karina I. Mazzitello, Daniel G. Zarlenga and Constancio M. Arizmendi
We investigate the transport properties of particles driven by colored noise in a flashing ratchet potential, focusing on both non-interacting and single-file interacting regimes. The model incorporates
memory effects via a non-Markovian friction kernel, leading to superdiffusive dynamics and enhanced currents in the absence of interactions. However, when particles are constrained to single-file motion with hard-core repulsion, the same non-Markovian noise induces a dynamical transition: initial superdiffusion gives way to the formation of static clusters, ultimately suppressing net current. This transition occurs without a critical density and results from the interplay between noise persistence and the ratchet's potential. Our numerical results reveal a universal scaling behavior for the mean square displacement across densities, suggesting robustness of the clustering mechanism. These findings have potential implications for transport in crowded or confined systems such as colloidal suspensions, molecular motors in cellular environments, or microfluidic devices, where controlling noise and crowding can be used to tune transport efficiency.
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Statistical Mechanics
Large-$n$ $O(n)$ with long-range interactions: integrability and resonance dynamics
Guido Giachetti and Nicolo Defenu
We study the large-$n$ dynamics of the long-range
quantum $O(n)$ model, focusing on the strong long-range regime $\alpha<d$. The dynamics of the model exhibits non-trivial features on mesoscopic timescales $t\sim\ln N$, due to the activation of parametric resonances of the nearly degenerate
quantum modes. By using recent results establishing the integrability of the large-$n$ limit, we derive the exact resonance conditions and the associated phase diagram, construct the reduced
Hamiltonian governing the nonlinear
evolution of the resonant sector, and determine the quasiperiodic spectrum of the resulting mesoscopic dynamics. This framework offers a quantitative understanding on how
quantum deviation can drive the system away from the mean-field limit. In particular, the presence of multiple resonant modes enhances the logarithmic growth of
entanglement and leads to spatially modulated correlations.
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Mesoscale and Nanoscale Physics
Link of the Zitterbewegung with the spin conductivity and the spin-textures of multiband systems
F. Mireles and E. Ortiz
The Zitterbewegung phenomenon in multiband electronic systems is known to be subtly related to the charge conductivity, Berry
curvature and the Chern number. Here we show that some
spin-dependent properties as the optical
spin conductivity, and intrinsic
spin Hall conductivity are also entangled with the Zitterbewegung amplitudes. We also show that in multiband Dirac-type
Hamiltonians, a direct link between the Zitterbewegung and the
spin textures and
spin transition amplitudes can be established. The later allow us to discern the presence or not of the Zitterbewegung oscillations by simply analyzing the
spin or pseudo-
spin textures. We provide examples of the applicability of our approach for
Hamiltonian models that show the suppression of specific Zitterbewegung oscillations.
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Materials Science
Kagome Topology in Two-Dimensional Noble-Metal Monolayers
Carlos M. O. Bastos, Emanuel J. A. dos Santos, José A. dos S. Laranjeira et al. (+4 more)
Two-dimensional (2D) metallic
lattices with kagome
topology provide a unique platform for exploring the interplay between
geometric frustration, reduced coordination, and
lattice stability in elemental systems. Motivated by the recent experimental realization of atomically thin gold layers and kagome goldene, we present a first-principles investigation of free-standing kagome monolayers of Cu, Ag, and Au. Using density functional theory combined with
lattice dynamics and ab initio molecular dynamics, we systematically assess their structural, mechanical, dynamical, and thermal stability. All kagome monolayers satisfy the 2D Born criteria and exhibit relatively low in-plane stiffness compared to
graphene and hexagonal goldene, reflecting the porous nature of the kagome
lattice and its metallic bonding. Among the three systems, the Au-based
lattice displays the highest in-plane Young's modulus.
Phonon calculations reveal that the unstrained kagome phase is dynamically unstable for all metals. However, a moderate biaxial tensile strain of 5% stabilizes the Ag and Au monolayers, while Cu retains residual unstable modes. Finite-temperature simulations further show that Cu rapidly reconstructs toward a trigonal
lattice, Ag remains metastable at low temperature but collapses at room temperature, and Au exhibits competing kagome and trigonal motifs at 300 K, indicating near-degeneracy between these phases. These results establish that strain engineering and atomic size are key determinants of the stability of metallic kagome monolayers and provide guidance for future substrate-supported realizations.
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All authors Carlos M. O. Bastos, Emanuel J. A. dos Santos, José A. dos S. Laranjeira, Kleuton A. L. Lima, Alexandre C. Dias, Douglas S. Galvão, Luiz A. Ribeiro Jr
Strongly Correlated Electrons
Hearing the light: stray-field noise from the emergent photon in quantum spin ice
Gautam K. Naik, Jonathan N. Hallén, Nishan C. Jayarama et al. (+2 more)
Decisive experimental confirmation of the $U(1)$
quantum spin liquid phase in
quantum spin ice remains an outstanding challenge. In this work, we propose stray-field magnetometry as a direct probe of the emergent
photons – the gapless excitation of the emergent electrodynamics in
quantum spin ice. The emergent
photons are transverse magnetization waves, which, in a finite sample, form discrete modes governed by one of two sets of natural boundary conditions: “insulating” or “superconducting”. Considering cavity and thin film geometries, we find that the spectrum and spatial structure of the stray
magnetic noise provide a sharp qualitative signature of the underlying electrodynamics. The predicted stray-field noise power lies comfortably within the detection range of present-day solid-state defect magnetometry.
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All authors Gautam K. Naik, Jonathan N. Hallén, Nishan C. Jayarama, Roderich Moessner, Chris R. Laumann
Statistical Mechanics · Cross-listed from quant-ph
Noise-Induced Thermalization in Quantum Systems
Sameer Dambal, Yu Zhang, Eric R Bittner et al. (+1 more)
In the current Noisy Intermediate-Scale
Quantum era, noise is widely regarded as the primary obstacle to achieving fault-tolerant
quantum computation. However, certain stages of the
quantum computing pipeline can, in fact, benefit from this noise. In this work, we exploit the Eigenstate Thermalization Hypothesis to show that noise generically accelerates a fundamental task in
quantum computing – the preparation of Gibbs states. We demonstrate this behavior using classical and
quantum simulations with Haar-random and phase-flip noise, respectively, on a
spin-1/2 chain with a local
Hamiltonian. Our non-integrable model sees ~3.5x faster thermalization in the presence of noise, while our integrable model, which would not otherwise thermalize, reaches a thermal state due to noise. Since certifying a local Gibbs state is relatively easy on a
quantum computer, our approach provides a new practical solution to a key problem in
quantum computing. More broadly, these results establish a new paradigm in which noise can be harnessed on
quantum computers, enabling practical advantages before the years of fault-tolerance.
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All authors Sameer Dambal, Yu Zhang, Eric R Bittner, Pavan Hosur
Strongly Correlated Electrons · Cross-listed from hep-lat
Sign-problem landscape of dimer, loop, and ground state sectors of a U(1) quantum link model
Pallabi Dey, Debasish Banerjee and Emilie Huffman
The
fermion sign problem poses a formidable challenge to the use of Monte Carlo methods for
lattice gauge theories with dynamical fermionic matter fields. A meron cluster
algorithm recently formulated for gauge fields represented as
spin-$\frac{1}{2}$
quantum links coupled to a single flavour of staggered
fermions samples only two of the exponentially many Gauss law (GL) sectors at low temperatures, allowing the simulation of those two GL sectors at zero temperature in
polynomial time. In this article, we analytically identify GL sectors which can be simulated without encountering the
fermion sign problem in arbitrary spatial dimensions. Using large-scale exact diagonalization and cluster Monte Carlo methods, we explore the nature of phases in the GL sectors dominating at zero temperature. The ground state lives in a superselection sector free of the sign problem, and maps to the
quantum dimer model with mobile monomers. The usual zero-charge GL sector suffers from the
fermion sign problem, and maps to the fully packed loop model with mobile monomers. The role of the
magnetic energy in causing transitions between GL sectors is outlined. We expect our results to be valid for truncated Kogut-Susskind gauge theories, beyond
quantum link models.
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Statistical Mechanics · Cross-listed from quant-ph
Strong-to-weak symmetry breaking in monitored dipole conserving quantum circuits
Caterina Zerba, Sarang Gopalakrishnan and Michael Knap
We explore the information-theoretic phases of monitored
quantum circuits subject to dynamics that conserves both charge and dipole moment, as well as measurements of the local charge density. Explicitly, both charge and dipole-moment conservation are strong
symmetries, but under the dynamics they can be spontaneously broken to weak
symmetries: this spontaneous
symmetry breaking has an information-theoretic interpretation in terms of whether one can learn global charges from local measurements. We find a rich phase diagram: in one spatial dimension, charge is always easy to learn, while dipole moment can be either easy or hard. In two dimensions, we find three phases: for frequent measurements, both charge and dipole moment are easy to learn; as the measurement rate is decreased, first dipole moment and then charge become hard. In two dimensions, the low-measurement phase is an exotic critical phase with anisotropic spacetime scaling, analogous to a smectic
liquid crystal.
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Statistical Mechanics · Cross-listed from quant-ph
Growth and spreading of quantum resources under random circuit dynamics
Sreemayee Aditya, Xhek Turkeshi and Piotr Sierant
Quantum many-body dynamics generate nonclassical correlations naturally described by
quantum resource theories.
Quantum magic resources (or nonstabilizerness) capture deviation from classically simulable stabilizer states, while coherence and fermionic non-Gaussianity measure departure from the computational basis and from fermionic Gaussian states, respectively. We track these resources in a subsystem of a one-dimensional
qubit chain evolved by random brickwall
circuits. For resource-generating gates,
evolution from low-resource states exhibits a universal rise-peak-fall behavior, with the peak time scaling logarithmically with subsystem size and the resource eventually decaying as the subsystem approaches a maximally mixed state.
Circuits whose gates do not create the resource but entangle neighboring
qubits, give rise to a ballistic spreading of
quantum resource initially confined to a region of the initial state. Our results give a unified picture of spatiotemporal resource dynamics in local
circuits and a baseline for more structured
quantum many-body systems.
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Materials Science
A computational study of thermoelectric conversion in the PbSe$_{x}$Te$_{1-x}$ semiconductor alloys
M. Kaid Slimane, B. N. Brahmi, M. Bouchenaki et al. (+1 more)
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary
alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised augmented plane wave (FP-LAPW) method implemented in Wien2k code. Structural properties were performed by using the generalized gradient approximation of Perdew Burke and Ernzenhof (GGA-PBE) scheme. The results show that the calculated
lattice parameters are in good agreement with theoretical data previously obtained. For electronic properties, we noticed that for all the compounds of PbSe$_{x}$Te$_{1-x}$, we have a direct band gap in L point. For thermoelectric properties, we used BoltzTraP2 code and Gibbs2 code. Our results show that the PbSe$_{x}$Te$_{1-x}$ compounds have reached a value of 2.55 for the figure of merit, which indicates that our material is a good thermoelectric candidate.
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All authors M. Kaid Slimane, B. N. Brahmi, M. Bouchenaki, S. Bekhechi
Materials Science
Investigation of density of states and charge carrier mobility in amorphous semiconductors via time-of-flight photocurrent analysis
F. Serdouk, A. Boumali, M. L. Benkhedir et al. (+1 more)
The present study examines the electronic transport characteristics of amorphous
semiconductors through TOF measurements and numerical simulations. The primary objective is to determine the DOS in amorphous selenium (a-Se) and to assess the temperature and electric field dependence of the hole mobility. A comprehensive investigation of localized states within the mobility gap is performed using Laplace transform analysis of ToF photocurrent transients, combined with the multiple trapping model. This approach enables accurate reconstruction of the DOS across a wide temperature range, allowing clear identification of shallow and deep trap levels and revealing thermally activated transport mechanisms. Simulated ToF currents are also used to evaluate the hole drift mobility under various thermal and field conditions. Activation energies are extracted from Arrhenius plots of the mobility data. The results support a physically consistent description of the electronic structure in a-Se and validate the applicability of Laplace-based techniques for probing charge transport in disordered
semiconductors.
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All authors F. Serdouk, A. Boumali, M. L. Benkhedir, Y. Goutal