Materials Science · Cross-listed from physics.chem-ph
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
Aaron G. Garrison, Jacob W. Toney, Tatiana Nikolaeva et al. (+3 more)
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC)
dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal complexes (TMCs) in multiple
spin states with a range of formal charges derived from the Cambridge Structural Database (CSD). To curate this set, we carried out an iterative procedure to confidently assign overall TMC charge. From this information, we then obtained properties in up to three
spin states, i.e., low-, intermediate-, and high-
spin for 3d metals and low- and intermediate-
spin for 4d and 5d metals, depending on compatibility with the metal electron configuration, for a total of 343.8k TMC/
spin combinations. At odds with prior sets, we preserved experimental heavy-atom coordinates in these structures during optimization. We report all properties using PBE0/def2-TZVP single-point energies on these structures. We introduce a scheme for computing metal-
spin-dependent atomization energies, which we report for each TMC. Alongside electronic energies, we report up to seven additional properties including: HOMO, LUMO, HOMO-LUMO gap, atomic partial charges, dipole moments, atomization energies, and
spin-splitting energies for a total of over 2.9M TMC-associated properties. For a representative subset of over 10k complexes chosen based on size, we evaluate the sensitivity of computed properties to exchange-correlation (xc) functional choice from a set of twelve xcs spanning rungs of "Jacob's ladder", highlighting hotspots of TMC space that have the greatest uncertainty. In comparison to prior transition-metal
datasets, BOS-TMC is both larger and more diverse in terms of charge and
spin configurations and, as a result, more diverse in its range of properties. This
dataset is expected to provide a high-fidelity foundation for machine-learning model development, DFT benchmarking, and exploration.
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All authors Aaron G. Garrison, Jacob W. Toney, Tatiana Nikolaeva, Roland G. St. Michel, Christopher J. Stein, Heather J. Kulik
Soft Condensed Matter
Statistical Physics of the Two-Dimensional Coulomb Liquid with Ionic Hard-Core Size
Sahin Buyukdagli
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb
liquid with finite ion size. The ionic pair distributions, the structure factors, and the thermodynamic functions of the formalism are compared with extensive Monte-Carlo simulation results from the literature. At moderate salt densities, our computational approach can accurately describe the thermodynamics of two-dimensional solutions from weak to intermediate coupling strengths. The improved accuracy of the present theory with respect to continuum approaches stems mainly from its ability to account for the non-uniform screening of electrostatic interactions associated with the impenetrability of the charged hard disks by their ionic atmosphere. At low salt densities, the validity domain of our self-consistent framework underestimating the extent of ionic cluster formation drops below the critical coupling domain where the conductor-
insulator transition of two-dimensional charged hard disks occurs. This indicates that approaching the low-temperature dielectric phase via the present formalism will require the extension of the underlying self-consistent approximation at least up to the next cumulant order.
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Mesoscale and Nanoscale Physics · Cross-listed from physics.optics
Hybrid-2D Excitonic Metasurfaces for Complex Amplitude Modulation
Tom Hoekstra, Mark L. Brongersma and Jorik van de Groep
Dynamic control of visible light is crucial for technologies such as
holographic displays and adaptive optics. Passive metasurfaces can shape wavefronts at the subwavelength scale and active metasurfaces promise to extend this functionality into the temporal domain. However, existing metasurfaces for dynamic phase manipulation typically cannot deliver phase modulation across a broad range without causing variations in the scattering amplitude. Here, we use an inverse-design pipeline to numerically demonstrate a hybrid-2D excitonic metasurface platform offering independent amplitude and phase control in the visible regime. Harnessing the gate-tunable excitonic response of monolayer WS2 retrieved from experiments, we design a pi-phase modulator with a uniform amplitude profile. Adding a second tunable monolayer, we achieve independent control of the amplitude and phase over the full 0-2pi phase range, which we leverage for a reconfigurable beam-steering metadevice. Our results demonstrate how hybrid-2D excitonic metasurfaces enable electrically tunable wavefront shaping in the visible regime.
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Mesoscale and Nanoscale Physics
Massive dynamics of skyrmions in ferrimagnetic films
Dmitry A. Garanin and Eugene M. Chudnovsky
Deformations of skyrmions arising from the presence of more than one
magnetic sublattice lead to their massive dynamics in ferrimagnets as compared to the massless dynamics in 2D ferromagnets. This results in the gyroscopic motion of skyrmions, which manifests as skyrmion cyclotron resonance that can be excited by microwaves or
spin currents. We investigate analytically and numerically the motion and resonant oscillations of individual skyrmions and skyrmion
lattices in the presence of dissipation in a two-sublattice transition-metal – rare-earth (TM/RE) system. The focus is on the dependence of the skyrmion dynamics on the RE concentration. Parameters of the CoGd ferrimagnet are utilized in the numerical work. The massive dynamics of skyrmions in ferrimagnets, as well as the spectrum of their excitations, undergo significant changes near the angular momentum compensation point, which should not be difficult to detect in experiments.
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Materials Science
Optomagnetic non-thermal modification of the ferromagnetic resonance
Nika Gribova, Anatoly Zvezdin, Shixun Cao et al. (+1 more)
We investigate the photoinduced shift of the
ferromagnetic resonance (FMR) frequency in magnets caused by the inverse Cotton-Mouton effect (ICME) under linearly polarized light. Using a Lagrangian description of magnetization dynamics, we derive the equations of motion, and obtain analytical expressions for the resonance frequency in both in-plane and out-of-plane
equilibrium configurations. The theory shows that the FMR frequency depends on the polarization angle and propagation direction of light, with ICME producing a frequency shift that can dominate over thermal effects. The analytical results agree well with numerical simulations and with available experimental data for bismuth-substituted yttrium iron garnet, enabling estimation of the ICME contribution. These findings demonstrate that linearly polarized light can be used to control
ferromagnetic resonance through magneto-optical effects.
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All authors Nika Gribova, Anatoly Zvezdin, Shixun Cao, Vladimir Belotelov
Strongly Correlated Electrons
Fortuitous Universality of Bose-Kondo Impurities
Abhijat Sarma, Zheng Zhou, Ryan A. Lanzetta et al. (+1 more)
We use the fuzzy-sphere approach to study the Bose-Kondo
impurity problem, namely a
spin-$S$
impurity coupled to the $(2+1)$-dimensional $O(3)$ Wilson-Fisher CFT (Heisenberg universality class). We demonstrate that for $S=1/2,1,3/2$ the
impurity flows to a distinct stable interacting conformal defect for each $S$. Using large-scale exact diagonalization and density-
matrix renormalization group methods, we observe integer-spaced defect spectrum consistent with defect conformal
symmetry and compute several low-lying defect primary operators as well as the RG monotonic $g$-function. Our findings show that despite sharing the same
symmetry and anomaly, Bose-Kondo
impurities flow to distinct stable infrared conformal fixed points, which we refer to as fortuitous universality. We expect this fortuitous universality to persist for all $S$, extending to $S\rightarrow\infty$, with each
spin-$S$
impurity flowing to its own stable infrared conformal fixed point.
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All authors Abhijat Sarma, Zheng Zhou, Ryan A. Lanzetta, Yin-Chen He
Materials Science
Impact of charge transition levels on grain boundary properties in acceptor doped oxide ceramics: A phase-field study
Kai Wang, Sangjun Kang, Mahmoud Serour et al. (+8 more)
Advanced doping strategies enable
oxide ceramic functionalities by tailoring bulk defect chemistry and space-charge-layer (SCL) behavior at interfaces. Charge transition levels (CTLs), defined as the
Fermi level at which a defect changes its stable charge state, play a central role. Their
alignment governs bulk defect chemistry, while their bending within SCLs induces additional charge-state transitions. Incorporating CTLs is therefore essential for a consistent description of defect
equilibria and SCL formation. In this work, we propose a defect-chemistry-consistent phase-field model explicitly coupled with CTLs to investigate their role in SCL
evolution. The model includes multivalent oxygen vacancies, multivalent acceptor dopants, electrons, and holes. It is applied to Fe-doped SrTiO3 over wide ranges of oxygen partial pressure and temperature, capturing both symmetric SCLs at stationary grain boundaries and asymmetric SCLs during migration. Two distinct grain boundary types, slow and fast boundaries, emerge during migration, consistent with experimental observations. Simulations reveal that CTL-governed bulk defect chemistry, together with CTL-induced charge-state transitions within SCLs, critically determine SCL characteristics. Moreover, CTL-mediated hole transport is significantly faster than acceptor dopant
diffusion, modulating solute drag and grain boundary kinetics. Finally, the model predicts grain boundary properties dependent on both thermal history and boundary type, with slow and fast boundaries exhibiting distinct behaviors. This framework links defect chemistry,
Fermi level, CTLs, and grain boundary kinetics, providing new insights for designing
oxide ceramics with tailored properties.
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All authors Kai Wang, Sangjun Kang, Mahmoud Serour, Roger A. De Souza, Andreas Klein, Rotraut Merkle, Wolfgang Rheinheimer, Christian Kübel, Lijun Zhang, Karsten Albe, Bai-Xiang Xu
Mesoscale and Nanoscale Physics
Phonon-driven decoherence of high-harmonic generation in the solid-state
Saadat Mokhtari, Vedran Jelic, David N. Purschke et al. (+8 more)
High-harmonic generation in solids has emerged as a powerful probe of ultrafast electron dynamics and
lattice motion, and recent theoretical work has suggested that thermally driven
lattice fluctuations can act as an effective source of decoherence in the harmonic-generation process. However, a direct experimental link between high-harmonic emission and temperature-driven incoherent
phonons has remained unclear. Here, we investigate the temperature dependence of high-harmonic generation in ultrapure silicon using reflection-geometry measurements over a wide temperature range. We observe that the harmonic yield increases significantly with decreasing temperature. To interpret these results, we introduce a one-dimensional atomic-chain model in which finite temperature is represented by random
lattice displacements that mimic incoherent
phonon fluctuations. The simulations reproduce the magnitude of temperature-dependent change of the harmonic signal and support a picture in which thermally induced
lattice disorder enhances electron-hole decoherence, thereby reducing high-harmonic emission. Our results establish incoherent
phonons as an important source of decoherence in solid-state high-harmonic generation.
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All authors Saadat Mokhtari, Vedran Jelic, David N. Purschke, Shima Gholam-Mirzaei, Katarzyna M. Kowalczyk, David A. Reis, T. J. Hammond, David M. Villeneuve, André Staudte, François Légaré, Giulio Vampa
Strongly Correlated Electrons
d-Wave pair density wave superconductivity in a two-orbital model
Samuel Vadnais and Arun Paramekanti
Motivated by exploring superconductivity in multi-orbital systems, we study two orbital models of spinful
fermions representing ($p_x,p_y$) or ($d_{xz}, d_{yz})$ orbitals on the square
lattice. For minimal interorbital $t$-$J$ or $t$-$V$ on-site interactions, a random phase approximation uncovers regimes of instability towards incommensurate $d_{xy}$ pair density wave ($d$-PDW) superconductivity with driven by interband pairing. We study the competition of PDW order with uniform nodal $d_{xy}$ pairing states and
magnetic and charge density wave (CDW) instabilities. At strong coupling, we derive an effective hard-core Cooper pair
Hamiltonian which we study using a bosonic Gutzwiller ansatz to reveal a period-$2$ PDW over a wide range of fillings as well as a checkerboard CDW at quarter-filling. Our results apply to correlated multi-orbital materials with quasi-1D bands, Hubbard models on the square-octagon
lattice, and atomic
fermions in $p$-orbitals. Our work highlights the role of the orbital content and multiband
Fermi surfaces in stabilizing interband PDW states.
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Soft Condensed Matter
Linear odd electrophoresis of a sphere in a charged chiral active fluid
Reinier van Buel, Bogdan Cichocki and Jeffrey C. Everts
The electrophoresis of charged colloidal particles in fluids exhibiting odd viscosity represents a fundamental challenge in understanding transport phenomena within charge-stabilised
chiral active suspensions. Here, we consider a charged
chiral active fluid, where electrokinetics is coupled to odd Stokes flow, to explore how classical results from electrophoresis in Newtonian fluids are modified in the presence of odd viscosity. In particular, we derive a general expression for the electrophoretic mobility for particles of any shape, under weak external electric fields, using the Lorentz reciprocal
theorem for odd fluids. By applying this result to a charged sphere at low
zeta potentials, we obtain an exact, closed-form analytical expression for the electrophoretic mobility, valid for arbitrary values of the Debye screening length and the odd-viscosity coefficient. Similar to Newtonian fluids, we find that the electrophoretic mobility is proportional to the translational mobility of an uncharged sphere, modulated by the Henry function. However, unlike in Newtonian fluids, odd viscosity leads to directional asymmetries in the electrophoretic mobility tensor that persist even for thin electric double layers. This case contrasts significantly with a charged anisotropic particle suspended in an isotropic Newtonian fluid, where anisotropic effects would vanish under the same electrostatic-screening conditions.
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Mesoscale and Nanoscale Physics
Mode-Resolved Multiband Ballistic Transport and Conductance Thresholds in Bilayer Graphene Junctions
Dan-Na Liu, Jun Zheng and Pierre A. Pantaleon
We study ballistic transport in
bilayer graphene junctions and show how electrostatic gating, interlayer bias, and homogeneous strain provide complementary control over electron transmission. In the absence of strain, transport is governed by
symmetry constraints that suppress transmission at specific incidence angles despite the availability of states. An interlayer bias lifts this suppression through mode mixing and opens a tunable transport gap. Within a full four-band description, we identify a distinct conductance threshold that marks the onset of propagation of the upper band inside the barrier. This produces a clear change in the slope of the conductance and serves as an experimentally accessible transport fingerprint of the multiband structure and interlayer coupling. Homogeneous in-plane strain acts as a
geometric control mechanism. By reshaping the band structure in momentum space, it redistributes the angular transmission window and suppresses conductance without introducing disorder. Importantly, strain preserves the underlying
symmetry-based decoupling responsible for transmission suppression while shifting its condition away from normal incidence. These results provide a unified framework for interpreting angle-resolved transport in
bilayer graphene and establish multiband ballistic transport as a practical probe of band-structure geometry.
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Materials Science
Laterally Differentiated Polymorphs: a route to multifunctional nanostructures
Pete E. Lauer, Kensuke Hayashi, Yuichiro Kunai et al. (+10 more)
Multifunctional materials can exhibit emergent behavior from the coupling of two or more different properties. For example, coupling between
magnetic and ferroelectric order enables electrical control of the
magnetic state, enabling for example magnetoelectric
memory or logic devices that combine the nonvolatility of
magnetic order with the energy efficiency of voltage control.
Magnetic iron garnets have outstanding magnonic and magnetooptical properties making them valuable in a range of technologies, but they have not been successfully incorporated into thin film two-phase magnetoelectric nanocomposites. Taking advantage of heterogeneously patterned substrates, this work demonstrates the engineering of garnet-perovskite composites in which both phases are polymorphs with the same composition but dramatically different structures and properties. Applying an electric field to the perovskite phase modulates the
magnon dispersion and magnetooptical response of the garnet, opening a path to voltage-controlled garnet devices.
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All authors Pete E. Lauer, Kensuke Hayashi, Yuichiro Kunai, Ondřej Wojewoda, Jan Klíma, Ekaterina Pribytova, Michal Urbánek, Aubrey Penn, Takayuki Kikuchi, Renzhi Ma, Takayoshi Sasaki, Takaaki Taniguchi, Caroline A. Ross
Statistical Mechanics · Cross-listed from physics.flu-dyn
Efficient fluid extraction through hydraulic fracture in capillary fiber bundle model
Anjali Vajigi and Subhadeep Roy
We have simulated a one dimensional capillary fiber bundle model with fracking events while acted between a pressure gradient across the system. The hydraulic fractures are incorporated through a decreasing nature of capillary thresholds for each tube that replicates an increment in pore spaces due to fracking. An increment in flow rate is evident through the evolved rheology we observe in our study. Analytical approaches for certain limits are adopted to understand the rheology which matches well with the numerical results. The overall hydraulic power increases with pressure gradient as well as with the percentage decrease in capillary threshold due to a single event, defines as the fracking amplitude. This combined with the early onset of linear Darcy flow increases the quality of the fluid extraction. We successfully point towards an optimum pressure gradient at which the fracking events are most effective - maximum change in fluid extracting with a maximum rate. We observed that it is possible to extract the information regarding the change from non-linear to Darcy flow due to fracking as well as the optimum pressure for fluid extraction through local flow profile, something which in much superior from the point of view of computational cost. The former is done by correlating the maximum fluctuation in local flow profile to the onset of Darcy flow. The later is done through the relative change in Shannon
entropy with respect to the fracking amplitude that points towards the pressure associated with the maximum fluid extraction criterion.
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Materials Science
Stability of Supported Pd-based Ethanol Oxidation Reaction Electrocatalysts in Alkaline Media
Tuani C. Gentil, Maria Minichova, Valentín Briega-Martos et al. (+7 more)
This study evaluates the dissolution of the supported electrocatalysts Pd/C, PdSn/C, PdNb/C, and PdFe3O4/C during ethanol oxidation reaction for ADLFC applications. A scanning flow
cell (SFC) coupled to an inductively coupled mass spectrometry (online ICP-MS) is used to assess the dissolution stability in a broad potential window. Accelerated stress tests with and without ethanol are developed using a rotating disk electrode (RDE) with dissolution products analysis by ex-situ ICP-MS. Potential profiles simulating those experienced by the catalyst during regular fuel
cell operation were used. Sn and Fe catalysts demonstrate improved activity and stability compared with the material with Pd alone. For these reasons, PdSn/C and PdFe3O4/C are suitable for ADLFC applications. Severe Nb dissolution destabilizes Pd, increasing its leaching. This work demonstrates that while additional metals and
oxides can improve the alcohol oxidation kinetics of Pd, these additives' dissolution stability must already be considered at the catalyst design stage.
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All authors Tuani C. Gentil, Maria Minichova, Valentín Briega-Martos, Victor S. Pinheiro, Felipe M. Souza, João Paulo C. Moura, Júlio César M. Silva, Bruno L. Batista, Mauro C. Santos, Serhiy Cherevko
Statistical Mechanics
Rhythm as an ordered phase of sound: how musical meter emerges in a statistical mechanical model
Robert St.Clair and Jesse Berezovsky
We develop a model of musical rhythm and meter based on optimizing the trade-off between human psychological preferences for perceiving repeated patterns in time with a desire for variety and complexity. By mapping these competing preferences onto analogous quantities in statistical physics, we define an effective free energy which is minimized in the grand canonical ensemble. Using a mean field approximation, we observe phase transitions in the model from disordered events in time to orderings that closely reproduce those seen in music. We then compare the range of rhythmic characteristics predicted by the model to a
dataset drawn from compositions by Johann Sebastian Bach, finding generally good quantitative agreement. The results provide a new lens through which to study musical rhythm, and a method for generatively producing rhythms.
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Strongly Correlated Electrons · Cross-listed from hep-th
Decoding multiway gravitational junctions in AdS in terms of holographic quantum maps
Avik Chakraborty, Tanay Kibe, Martín Molina et al. (+2 more)
It has been shown that multiway junctions gluing $n$ copies of locally AdS$_3$ spacetimes ($n\geq 2$) can be described by $n-1$ strings obeying non-linear Nambu-Goto equations coupled by Monge-Ampère like terms. Here we study how such junctions along with their stringy degrees of freedom can be interpreted in terms of an interface between $n$ identical
holographic conformal theories each defined on a semi-infinite line (wire). We study the gravitational scattering problem at the multiway junction, and show that at the linearized order the dual interfaces correspond to
quantum maps which factorize into a product of a scattering
matrix determined only by the tension of the dual junction and relative
automorphisms of the Virasoro
algebra governed by the $n-1$ stringy modes. Both of these are universal in the sense that they are independent of linear modifications of the background state. These generalize earlier results for the 2-way junctions implying that the dual interface is a tunable energy transmitter. We comment on understanding the
quantum map corresponding to the full non-linear gravitational problem, and study Ward identities and unitarity bounds.
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All authors Avik Chakraborty, Tanay Kibe, Martín Molina, Ayan Mukhopadhyay, Giuseppe Policastro
Mesoscale and Nanoscale Physics
Exploring topological phases with extended Su-Schrieffer-Heeger models
Raditya Weda Bomantara
The Su-Schrieffer-Heeger (SSH) model describes a tight-binding one-dimensional (1D)
lattice with alternating nearest-neighbor amplitudes. Despite its mathematically simple and physically intuitive structure, the SSH model is capable of supporting a 1D topological phase that is characterized by the presence of zero energy eigenstates (zero modes) localized at each end of the
lattice. For this reason, many studies in the area of topological phases of matter often consider the SSH model as a subject for various extensions that give rise to more sophisticated topological phenomena. The purpose of this article is to review, in sufficient detail, existing approaches to extending the SSH model. This includes extensions by increasing the dimensionality of the
lattice, enlarging the size of its unit
cell, or adding extra terms that represent various physical effects. For each approach, some extended SSH models studied in relevant existing literature are discussed as case studies. Noteworthy properties of such models, which are of topological origin, are further comprehensively elaborated.
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Statistical Mechanics · Cross-listed from quant-ph
Locked Subharmonic Oscillations in the Entanglement Spectrum of a Periodically Driven Topological Chain
Rishabh Jha
Periodically driven
quantum systems can exhibit subharmonic response, usually characterized through physical observables and often discussed in interacting settings. Here we show that a sharp subharmonic signature already appears in the
entanglement spectrum of a number-conserving free-
fermion system. We study a two-step driven Su-Schrieffer-Heeger chain whose Floquet operator supports
symmetry-protected edge modes at quasienergies $0$ and $\pi$. When the initial state is a coherent superposition of these two edge sectors, we show that the subsystem correlation
matrix alternates between two stroboscopic structures, and the
entanglement spectrum is period-doubled as a set, while an overlap-tracked
entanglement level shows a robust period-doubling response with
Fourier weight concentrated at half the drive frequency. By contrast, diagonal edge densities remain flat by sublattice
symmetry, while an off-diagonal edge-bond observable provides the corresponding linear one-body comparator. The effect disappears both when the initial state is replaced by a stroboscopically stationary Floquet eigenstate built from the same topological mode content, and when the system is placed in the topologically trivial phase where no edge modes exist. Altogether, these establish zero-$\pi$ Floquet
topology as a necessary condition and coherent nonequilibrium preparation as the additional sufficient ingredient. Our results identify
entanglement spectroscopy as a sharp subsystem-resolved probe of Floquet topological coherence.
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Quantum Gases · Cross-listed from quant-ph
Observation of genuine $2+1$D string dynamics in a U$(1)$ lattice gauge theory with a tunable plaquette term on a trapped-ion quantum computer
Rohan Joshi, Yizhuo Tian, Kevin Hemery et al. (+5 more)
Quantum simulations of high-energy physics in $2+1$D can probe dynamical phenomena nonexistent in one spatial dimension and access regimes that are challenging for existing classical simulation methods. For string dynamics – relevant to hadronization – a plaquette term is required to realize genuine $2+1$D behavior, as it endows the gauge field with dynamics and enables the propagation of
photon-like excitations. Here, we realize a U$(1)$
quantum link model of
quantum electrodynamics in two spatial dimensions with a tunable plaquette term on a Quantinuum System Model H2
quantum computer. We implement, to our knowledge, the largest
quantum simulation of string-breaking dynamics reported to date, on a $5 \times 4$ matter-site square
lattice using $51$
qubits. The simulation uses a shallow
circuit design with a two-
qubit gate depth of $28$ per Trotter step and up to $1540$ entangling gates. Starting from far-from-
equilibrium string configurations, we measure the probability for the string to propagate within the
lattice plane and find signatures of genuine $2+1$D dynamics only when the plaquette term is present. In a resonant regime, we observe the annihilation of string segments accompanied by the production of electron–positron pairs that screen them. We further find that, only with a nonzero plaquette term, matter creation extends across the
lattice plane rather than remaining confined to the initial string path. These results experimentally realize string breaking and demonstrate the emergence of dynamical gauge fields in two spatial dimensions, establishing a route to
photon-like propagation in programmable
quantum simulators of gauge theories.
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All authors Rohan Joshi, Yizhuo Tian, Kevin Hemery, N. S. Srivatsa, Jesse J. Osborne, Henrik Dreyer, Enrico Rinaldi, Jad C. Halimeh
Quantum Gases · Cross-listed from hep-lat
Observation of glueball excitations and string breaking in a $2+1$D $\mathbb{Z}_2$ lattice gauge theory on a trapped-ion quantum computer
Kaidi Xu, Umberto Borla, Kevin Hemery et al. (+4 more)
A major goal of the
quantum simulation of high-energy physics (HEP) is to probe real-time nonperturbative far-from-
equilibrium quantum processes underlying phenomena such as hadronization in
quantum chromodynamics (QCD). The
quantum simulation of the dynamics of confining strings and glueballs, both essential aspects of
quark confinement, in a controllable first-principles way is an important step towards this goal. Here, we realize a $\mathbb{Z}_2$
lattice gauge theory in $2+1$D with a tunable plaquette term on a Quantinuum System Model H2 trapped-ion
quantum computer. We implement a shallow depth-6 Trotter
circuit on a $6 \times 5$ matter-site square
lattice utilizing all $56$ available
qubits to execute over $1000$ entangling gates. We prepare far-from-
equilibrium initial string configurations that we quench across a range of parameters to observe rich dynamical phenomena, such as the formation of gauge-invariant closed-loop excitations reminiscent of glueballs in QCD and multi-order string breaking accompanied by spontaneous matter creation. We further demonstrate experimentally that the system displays genuine $2+1$D dynamics, as evidenced by string snapshots over time that cannot be trivially mapped to $1+1$D physics. Our results demonstrate digital
quantum simulations of nonequilibrium dynamics in a higher-dimensional
lattice gauge theory and provide an experimentally accessible setting for phenomena related to confinement physics.
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All authors Kaidi Xu, Umberto Borla, Kevin Hemery, Rohan Joshi, Henrik Dreyer, Enrico Rinaldi, Jad C. Halimeh
Materials Science · Cross-listed from cs.LG
Bayesian Optimization for Mixed-Variable Problems in the Natural Sciences
Yuhao Zhang, Ti John, Matthias Stosiek et al. (+1 more)
Optimizing expensive black-box objectives over mixed search spaces is a common challenge across the natural sciences.
Bayesian optimization (BO) offers sample-efficient strategies through probabilistic surrogate models and acquisition functions. However, its effectiveness diminishes in mixed or high-cardinality discrete spaces, where gradients are unavailable and optimizing the acquisition function becomes computationally demanding. In this work, we generalize the probabilistic reparameterization (PR) approach of Daulton et al. to handle non-equidistant discrete variables, enabling gradient-based optimization in fully mixed-variable settings with Gaussian process (GP) surrogates. With real-world scientific optimization tasks in mind, we conduct systematic
benchmarks on synthetic and experimental objectives to obtain an optimized kernel formulations and demonstrate the robustness of our generalized PR method. We additionally show that, when combined with a modified BO workflow, our approach can efficiently optimize highly discontinuous and discretized objective landscapes. This work establishes a practical BO framework for addressing fully mixed optimization problems in the natural sciences, and is particularly well suited to autonomous laboratory settings where noise, discretization, and limited data are inherent.
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All authors Yuhao Zhang, Ti John, Matthias Stosiek, Patrick Rinke
Quantum Gases
Superradiance enhances and suppresses fermionic pairing based on universal critical scaling in two order parameters systems
Yilun Xu
Distinguished from the system with one order parameter, systems described by two or more order parameters will manifest more complex and much richer phase diagram and critical phenomena. In systems of two order parameters, the phase transition of one order parameter may influence the strength of another. Focus on the Landau's theory of continuous phase transitions, we give a general physcial quantity to decide the changing rate of the two order parameters based on a general formula of free energy. Taking two-mode Rabi model and the 1D
Fermi Dicke model as the examples, we verify our analytical results and show how the superradiant phase transition manipulates the two-
spin pairing strength and the
superconductor band gap. Our work proposes the new paradigm to study the complex systems with two or more order parameters and provides novel avenue to enhancing or suppressing the desired physical effect by such interplay.
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Statistical Mechanics
Score Shocks: The Burgers Equation Structure of Diffusion Generative Models
Krisanu Sarkar
We analyze the score field of a
diffusion generative model through a Burgers-type
evolution law. For VE
diffusion, the heat-evolved data density implies that the score obeys viscous Burgers in one dimension and the corresponding irrotational vector Burgers system in $\R^d$, giving a PDE view of speciation transitions as the sharpening of inter-mode interfaces. For any binary decomposition of the noised density into two positive heat solutions, the score separates into a smooth background and a universal $\tanh$ interfacial term determined by the component log-ratio; near a regular binary mode boundary this yields a normal criterion for speciation. In symmetric binary Gaussian mixtures, the criterion recovers the critical
diffusion time detected by the midpoint derivative of the score and agrees with the spectral criterion of Biroli, Bonnaire, de~Bortoli, and Mézard (2024). After subtracting the background drift, the inter-mode layer has a local Burgers $\tanh$ profile, which becomes global in the symmetric Gaussian case with width $\sigma_\tau^2/a$. We also quantify exponential amplification of score errors across this layer, show that Burgers dynamics preserves irrotationality, and use a change of variables to reduce the VP-SDE to the VE case, yielding a closed-form VP speciation time. Gaussian-mixture formulas are verified to machine precision, and the local
theorem is checked numerically on a quartic double-well.
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Disordered Systems and Neural Networks
Geometric Entropy and Retrieval Phase Transitions in Continuous Thermal Dense Associative Memory
Tatiana Petrova, Evgeny Polyachenko and Radu State
We study the thermodynamic
memory capacity of modern Hopfield networks (Dense Associative
Memory models) with continuous states under
geometric constraints, extending classical analyses of pairwise associative
memory. We derive thermodynamic phase boundaries for Dense Associative
Memory networks with exponential capacity $M = e^{\alpha N}$, comparing Gaussian (LSE) and Epanechnikov (LSR) kernels. For continuous
neurons on an $N$-sphere, the
geometric entropy depends solely on the spherical geometry, not the kernel. In the sharp-kernel regime, the maximum theoretical capacity $\alpha = 0.5$ is achieved at zero temperature; below this threshold, a critical line separates
retrieval from non-
retrieval. The two kernels differ qualitatively in their phase boundary structure: for LSE, a critical line exists at all loads $\alpha > 0$. For LSR, the finite support introduces a threshold $\alpha_{\text{th}}$ below which no spurious patterns contribute to the noise floor, and no critical line exists –
retrieval is perfect at any temperature. These results advance the theory of high-capacity associative
memory and clarify fundamental limits of
retrieval robustness in modern
attention-like
memory architectures.
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Mesoscale and Nanoscale Physics
Classification of magnon thermal Hall systems based on U(1) to non-Abelian gauge fields
Masataka Kawano and Chisa Hotta
Magnon thermal
Hall effect in insulating magnets is the manifestation of Berry
curvature in
magnon bands, which is formulated using the emergent gauge fields that act on
magnons as a fictitious
magnetic field. In ferromagnets, it is commonly accepted as the outcome of U(1) gauge fields generated by Dzyaloshinskii-Moriya interactions and
spin textures, but this mechanism is often suppressed by
symmetry-enforced cancellations in many
lattice geometries, known as a no-go rule. As a result,
antiferromagnetic insulators have long been considered as unfavorable platforms for the effect. We show that antiferromagnets with multiple
magnetic sublattices naturally host non-Abelian SU(N) gauge fields in
magnon band structures, providing a robust rule-to-go mechanism. The noncommutativity of these gauge fields prevents Berry-
curvature cancellation and guarantees a nonvanishing thermal
Hall response. As a minimal realization, we demonstrate that a coplanar 120$^{\circ}$ antiferromagnet with Dzyaloshinskii-Moriya interactions constitutes a canonical SU(3) platform for the
magnon thermal
Hall effect. We provide a table of so-far-known two-dimensional
lattice geometries and variants of
magnetic structures, along with the corresponding gauge fields, providing a unified guideline for identifying
magnetic materials, including antiferromagnets and altermagnets, that host thermal
Hall transport.
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Mesoscale and Nanoscale Physics
Quasicrystal Architected Nanomechanical Resonators via Data-Driven Design
Kawen Li, Hangjin Cho, Richard Norte et al. (+1 more)
From butterfly wings to remnants of
nuclear detonation, aperiodic order repeatedly emerges in nature, often exhibiting reduced sensitivity to boundaries and
symmetry constraints. Inspired by this principle, a paradigm shift is introduced in nanomechanical resonator design from periodic to aperiodic structures, focusing on a special class: quasicrystals (QCs). Although soft clamping enabled by phononic stopbands has become a central strategy for achieving high-$Q_m$ nanomechanical resonators, its practical realization has been largely confined to periodic phononic
crystals, where band structure engineering is well established. The potential of aperiodic architectures, however, has remained largely unexplored, owing to their intrinsic complexity and the lack of systematic approaches to identifying and exploiting stopband behavior. Here we demonstrate that soft clamping can be realized in quasicrystal architectures and that high-$Q_m$ nanomechanical resonators can be systematically predicted through a data-driven design framework. As a representative demonstration, the 12-fold QC-based resonator obtained numerically a quality factor $Q_m \sim 10^7$ and an effective mass of sub-nanograms at MHz frequencies, corresponding to an exceptional force sensitivity of $26.4$~aN/$\sqrt{\text{Hz}}$ compared to previous 2D phononic
crystals. These results establish QCs as a robust platform for next-generation nanomechanical resonators and open a new design regime beyond periodic order.
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All authors Kawen Li, Hangjin Cho, Richard Norte, Dongil Shin
Mesoscale and Nanoscale Physics · Cross-listed from quant-ph
Interaction-Mediated Non-Reciprocal Dynamics in Open Quantum Systems: From an Exactly Solvable Model to Generic Behavior
Pietro Borchia, Johannes Knolle and Andreas Nunnenkamp
Reservoir engineering has emerged as a powerful paradigm to realize non-reciprocal dynamics in open
quantum many-body systems. Here, we show that density-density interactions can transfer bath-induced non-reciprocity between different degrees of freedom. Specifically, we investigate a one-dimensional
lattice of
spin-$\frac{1}{2}$
fermions with all-to-all Hatsugai-Kohmoto interactions in the presence of an engineered reservoir. We establish the exact solvability of the Lindbladian dynamics and show that the interplay between non-reciprocity and interactions qualitatively reshapes the dynamics of excitations. Remarkably, interactions induce directional drift even in
spin sectors that are not directly coupled to the reservoir. By analyzing a driven-dissipative
Fermi-Hubbard chain, we show that the same mechanism persists for local interactions. The Hatsugai-Kohmoto model thus emerges as a minimal, exactly solvable platform for interaction-mediated non-reciprocal many-body dynamics.
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Materials Science · Cross-listed from gr-qc
When waves meet rays: Seismic vibrations and cosmic showers to test gravity
Aneta Wojnar
We propose a novel laboratory test of
gravity combining seismic-wave measurements with
cosmic-ray
muon detections.
Quantum-
gravity corrections to the anharmonic Debye model are derived, yielding a modified bulk modulus that encodes deviations from standard
gravity. The usual dependence on density, a dominant source of uncertainty, is removed via
muon tomography and seismic velocities measurement. We show that this setup can constrain
gravity parameters at a level comparable to current laboratory experiments. Prospects for further improvements are briefly discussed.
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Materials Science · Cross-listed from physics.chem-ph
Explicit Electric Potential-Embedded Machine Learning Framework: A Unified Description from Atomic to Electronic Scales
Jingwen Zhou, Yawen Yu, Xuwei Liu et al. (+1 more)
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework consists of three components: data generation, model training, and application. The data generation component, implemented in Hy-DFT, efficiently regulates the potential during constant-potential ab initio molecular dynamics (CP-AIMD), reducing the number of single-point calculations required for convergence. The model training component includes two modules: Potential-Embedded MACE (PE-MACE) and Potential-Embedded Electron Density Prediction (PE-EDP). PE-MACE implements an explicit electric potential machine learning force field (EEP-MLFF) based on the MACE architecture. We develop PE-EDP to overcome the limitation of EEP-MLFF in describing atom forces. PE-EDP, also based on equivariant graph neural networks, predicts electron density distributions under arbitrary potentials. Using the Pt(111)/water interface as a model system, both PE-MACE and PE-EDP show high accuracy on training and test sets. Radial distribution functions from CP-MLMD agree well with CP-AIMD, and long-timescale simulations reveal potential-induced reorganization of interfacial water. Planar-integrated charge profiles and Bader analysis from PE-EDP are consistent with DFT results. These results demonstrate that the framework can simultaneously describe atomic dynamics and electron density distributions under arbitrary potentials, providing a useful tool for studying electrochemical interfaces.
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All authors Jingwen Zhou, Yawen Yu, Xuwei Liu, Chungen Liu
Mesoscale and Nanoscale Physics
Topological Magneto-Optical Switching in Even-Layered MnBi$_2$Te$_4$
Shahid Sattar, Roman Stepanov and C. M. Canali
MnBi$_2$Te$_4$ (MBT) thin films provide a unique material platform in which magnetism,
topology, and magneto-optical (MO) response can be tuned through layer-thickness and relative
spin alignments. In this work, using a low-energy coupled Dirac cone model together with Wannier-based tight-binding
Hamiltonian derived from ab-initio calculations, we investigate topological MO switching in even-layered MBT films. We argue that the relative
spin alignment of the outermost septuple-layers (SL) mainly controls the total Chern number, optical conductibility, and consequently, the MO response. For a 6-SL MBT thin film, we found that reversing the outermost-SL
alignments from antiparallel to parallel switches the system from
axion insulating state with $C=0$ and vanishing Faraday rotation to a Chern insulating state with $C=1$ and a quantized MO response, irrespective of $PT$-
symmetry and net magnetization. Increasing thickness reveals an additional regime: while 8-SL MBT hosts only $C=0$ and $1$ states, a 12-SL MBT film supports a higher Chern number phase with $C=2$ with a doubled low-frequency Faraday rotation. Our results provide a thickness-dependent route to multilevel MO switching and establish MO spectroscopy as a direct probe of surface magnetism and topological order in MBT thin films.
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