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Physics Condensed Matter

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Saturday 30 May

Statistical Mechanics

Wasserstein-2 gradient flows and the geometry of entropy production in classical and quantum stochastic thermodynamics

The second law does more than set the direction of thermodynamic evolution: it endows nonequilibrium transformations with an underlying geometry. In this work, we provide a unified geometric description of entropy production in classical and quantum thermodynamics based on Wasserstein-2 structures arising from gradient flows of free energy. We review how relaxation to equilibrium, in overdamped diffusions, discrete detailed-balanced Markov chains, and dissipative Lindblad dynamics, can be formulated as a gradient flow on the space of states. The associated Wasserstein-2 distance bounds entropy production, yielding a finite-time refinement of the second law. We extend this framework beyond purely dissipative dynamics by introducing generalized Wasserstein-2 metrics that incorporate conservative (Hamiltonian) dynamics in both classical inertial systems and open quantum systems, yielding intrinsic distances that exactly characterize minimal entropy production under fixed dissipative mobilities. We establish equivalence bounds between purely dissipative and Hamiltonian-dissipative geometries, explicitly quantifying how inertial or coherent dynamics can reduce dissipation. Finally, when restricted to equilibrium distributions, we recover the thermodynamic length of linear response-including the quantum thermodynamic length-thereby linking optimal transport, thermodynamic length, and counterdiabatic protocols within a single geometric framework. All in all, our results extend the Riemannian program of thermodynamics further from equilibrium and provide a geometric foundation for optimal protocols beyond the overdamped setting.
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Strongly Correlated Electrons

Magnon bandstructure and topology in a periodically deformed Kagome lattice with DM interaction

We study the band structure and topology of magnons for a Heisenberg model with DM interaction on a deformed Kagome lattice. For simplicity, we focus on a periodically deformed lattice with hexagonal symmetry and an enlarged unit cell. This enlarged unit cell gives rise to a richer band structure than in the undeformed case. Analyzing band topology, there is a distinction between the topologically trivial case with anti-ferromagnetic coupling and the topologically rich case with ferromagnetic coupling. In the anti-ferromagnetic case, a spin-space symmetry, also present in the classical ground state, enforces these topologically trivial states. In the ferromagnetic case, this symmetry is spontaneously broken by the classical ground state. Consequently, the band structure also hosts rich topological features. Specifically, we observe many topological transitions and bands with Chern numbers ranging from $+2$ to $-2$, which makes the system richer than in the undeformed case. This emergent rich topological structure demonstrates that deformed magnets can host new and exciting physics.
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All authors Mohammed Abdullah Hammadi, Mohammed Salman Alsadah, Husam Abdulmajeed Noorwli, Hocine Bahlouli, Michael Vogl

Materials Science

A Visible-Frequency Excitonic Reststrahlen Band in (PEA)$_2$PbI$_4$ Slabs

Layered halide perovskites host exceptionally strong excitons, whose optical signatures are usually interpreted as absorptive resonances on a smooth dielectric background. Strong excitons, however, can also reshape the dielectric response itself and drive the real permittivity negative, opening a reflective band: the visible, excitonic analogue of an infrared Reststrahlen band. Whether bare (PEA)$_2$PbI$_4$ slabs reach this regime has remained unclear. Here we show that low-temperature transmission of (PEA)$_2$PbI$_4$ slabs, driven by the intralayer-exciton manifold, evolves with increasing thickness from an excitonic dip into a broad near-zero-transmission interval with compressed Fabry-Pérot-like fringes. Transfer-matrix analysis with an effective Lorentz-oscillator dielectric response reproduces this crossover, reconstructs a finite negative-Re($\varepsilon$) window, and implies near-ultrastrong exciton-photon coupling. Calculated field maps show suppressed in-plane field penetration within this interval and a driven longitudinal response near the high-energy ($\varepsilon=0$) edge. These results identify (PEA)$_2$PbI$_4$ slabs as a cavity-free visible-frequency excitonic Reststrahlen material.
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All authors Michael Pfeufer, Patrick Grenzer, Friedrich Schöppler, Tobias Hertel

Mesoscale and Nanoscale Physics · Cross-listed from physics.class-ph

Unified Theory of Quartz Tuning Fork Resonators

Quartz tuning forks, functioning as electrically driven piezoelectric resonators, have long served as exceptionally stable and widely adopted timing references in diverse domains of research and industry. Yet, experimentally measured electrical resonance spectra often exhibit resonance evolutions that remain unexplained within existing theoretical descriptions. Here we develop a unified continuum electromechanical modal framework that integrates piezoelectric electrodynamics, variational structural dynamics, and symmetry-selected electromechanical observability. Our theory shows quantitative agreement with experimental results, demonstrating that electrical observability emerges not from the underlying mechanical eigenmodes alone. The resulting framework unifies conventional coupled-oscillator, equivalent-circuit, and continuum descriptions within a single first-principles theory and provides a rigorous basis for precision electromechanical characterization.
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Materials Science

Manifold Diffusion for Structure Generation of Transition Metal Complexes

Transition metal complexes are central to catalysis, drug design, and materials science, with relevant properties strongly sensitive to their three-dimensional geometry. However, the electronic diversity and unconventional bonding environments of transition metal complexes pose a major challenge for accurate structure generation. In this work, we introduce TMCgen, a manifold diffusion machine learning model that efficiently and accurately generates geometries of transition metal complexes. By formulating the diffusion process over the metal-ligand coordination angles, combined with torsional and rotational diffusion of the ligands, TMCgen focuses on the key geometric degrees of freedom of transition metal complexes. TMCgen shows strong performance in generating accurate coordination environments on a diverse set of experimentally derived bioinorganic and organometallic complexes while requiring only few inference steps, enabling efficient generation. Our results demonstrate the potential of manifold-based generative modeling for data-efficient geometry generation, paving the way for property-conditioned design of transition metal complexes.
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Materials Science

Impact of Disorder Dynamics and Multi-Domain Kinetics on the Sliding Ferroelectricity of CVD-Grown 3R-WSe2 Bilayers

Sliding ferroelectricity in van der Waals (vdW) layered systems has emerged as a promising route toward non-volatile nanoscale devices, where interlayer displacement in non-centrosymmetric bilayers generates an out-of-plane polarization. In particular, 3R-stacked bilayer transition metal dichalcogenides (TMDs) grown via chemical vapor deposition (CVD) have been shown to host such polarization due to broken inversion symmetry. However, a detailed investigation of the 2D ferroelectric (FE) properties of CVD-grown 2D films, particularly the role of intrinsic disorder, such as structural defects and domain structure, remains poorly understood. Here, we investigate the FE switching characteristics of CVD-grown 3R-stacked WSe2 using a graphene-based ferroelectric field-effect transistor (graphene-FE-FET) architecture, where graphene serves as a highly sensitive probe of induced charge modulation due to polarization switching of FEs. We show that the growth-induced structural disorder significantly impacts polarization switching, while multi-domain kinetics governs the evolution of the FE response. These findings provide important insights into the design and optimization of FE devices based on vdW materials.
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All authors Sourav Paul, Prasenjit Ghosh, Krishna Prasad Maity, Vineet Pandey, Abhijith M.B., Premananda Chatterjee, Kenji Watanabe, Takashi Taniguchi, Nicholas R. Glavin, Ajit K. Roy, Atindra Nath Pal, Vidya Kochat

Soft Condensed Matter · Cross-listed from math.NA

Tensor gradient flow with quasi-entropy for smectic liquid crystals and discretizations keeping coupled physical constraints

A gradient flow for the concentration and a $2\times 2$ tensor is constructed to describe smectic liquid crystals. The free energy consists of the entropy term and interaction term involving squared second order spatial derivatives. The entropy term incorporates the concentration in the quasi-entropy originally proposed for the tensor only, which is a strictly convex and lower semicontinuous function imposing coupled constraints between the concentration and the tensor. An evolution equation for the boundary normal derivative of the concentration is proposed in addition to the equations for the concentration and the tensor, giving an energy dissipation system. Numerical schemes are designed with emphases on using the entropy term to keep the coupled constraints, and the discretization of the boundary normal derivatives satisfying summation by parts. Existence, uniqueness, energy dissipation and error estimates are established. Numerical results indicate the efficiency and robustness of the scheme. Configurations of defects different from other layer structures are observed.
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Strongly Correlated Electrons

Supersymmetric quantum criticality with discrete symmetry

Supersymmetry, originally proposed in high-energy physics, can emerge as a remarkable low-energy structure in condensed matter systems. While emergent supersymmetry at quantum critical points is widely discussed in models with continuous symmetries, real materials are constrained by microscopic discrete symmetries. To address this, we investigate (2+1)-dimensional Gross-Neveu-Yukawa theories coupling Dirac fermions to a complex order parameter with discrete $Z_n$ anisotropy. Using the functional renormalization group, we find that for $n>3$, the anisotropic perturbations are irrelevant at the fixed point, yielding a $\mathcal{N}=2$ Wess-Zumino supersymmetric critical point. In the ordered phase, this dangerously irrelevant anisotropy gives rise to a second characteristic length scale, $\xi'$, alongside the usual correlation length, $\xi$. By tracking mass thresholds along symmetry-broken renormalization group trajectories, we extract the exponents $\nu'$ and $\nu$ without imposing prior scaling assumptions. For the $Z_4$, $Z_5$, and $Z_6$ models, our results support the scaling relation $\nu'/\nu = 1+|y_n|/p$ with $p=2$ in the isotropic framework used here.
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Soft Condensed Matter

Sliding contact creates universal self-affine fractal surfaces

Surface roughness evolves during sliding, a process known as run-in, and the resulting topography controls friction, leakage, and failure from machines to geological faults. Yet the physical rule selecting this state remains unclear. We show that metals, rocks, and glasses develop universal self-similar roughness at short wavelengths, while retaining a material-dependent roll-off. A two-process model explains this behavior: junction formation and rupture drive universal roughening, whereas larger-scale deformation and/or fracture limit its growth.
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All authors Ruibin Xu, Haohao Ren, Adriane Clerc, Guilhem Mollon, Wenbo Sheng, Feng Zhou, B.N.J. Persson

Mesoscale and Nanoscale Physics

Non-Hermiticity-induced chirality imbalance of Weyl Landau levels

Weyl semimetals obey a global chirality constraint: the net chiral topological charge and any associated chiral spectral flow must vanish, as required by the Nielsen-Ninomiya theorem. Under magnetic fields, this constraint manifests through counter-propagating zeroth Landau levels associated with Weyl nodes of opposite chirality. Here, we experimentally demonstrate how non-Hermiticity can reshape this balance in a synthetic photonic Weyl semimetal. Using engineered gauge fields in one-dimensional multilayer structures, we realize both homogeneous and axial magnetic fields and directly probe the resulting Landau-level spectra. While a homogeneous field produces the expected chirality-balanced zeroth Landau levels, an axial field spatially separates the compensating chiral channels: co-propagating bulk pseudo-Landau levels carry one chirality, whereas the opposite chirality resides in boundary-localized surface states. We show that radiative boundary loss selectively suppresses these surface states, removing them from the long-lived observable spectrum and producing an experimentally accessible chirality imbalance. By reducing boundary loss, we recover the hidden chiral channel and reveal its surface-state origin. These results show that non-Hermiticity, present naturally in photonics, can control and relax fundamental chirality constraints in topological systems, enabling access to otherwise forbidden spectral responses.
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All authors Sachin Vaidya, Alaa Bayazeed, André Grossi Fonseca, Adolfo G. Grushin, Marin Soljačić, Christina Jörg

Soft Condensed Matter

Semiflexible Ring Polymers on Active Motor Beds: Nonequilibrium Dynamics and Conformations

A semiflexible ring polymer on a motor-protein bed exhibits activity- and processivity-dependent rotational and conformational dynamics that are not captured by linear-chain behavior. Using coarse-grained Langevin simulations with bending elasticity, excluded-volume interactions, and stochastic motor attachment, stepping, and detachment, we vary activity (Peclet number), motor processivity, and chain stiffness to map the nonequilibrium response. The mean-squared displacement shows crossover dynamics, with semiflexible rings displaying subdiffusive-to-diffusive behavior at low activity and an intermediate ballistic regime at higher activity, while increasing flexibility shifts the short-time response toward a Rouse-like limit. Diameter autocorrelations exhibit damped oscillations associated with coherent rotation; the rotational frequency increases with activity and processivity, whereas the decorrelation time is non-monotonic at high processivity. Fourier mode analysis identifies competition between the radius (k=0) and elliptic (k=2) modes as the origin of the non-monotonic asphericity.
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Mesoscale and Nanoscale Physics

Noncollinear spin textures and 90{\deg} domain walls in twisted XY magnets

Twisted moiré magnets are promising in exploring noncollinear magnetic phases, yet current experimental studies have been restricted to uniaxial magnets, limiting the accessible phase space. Here, we demonstrate noncollinear moiré magnetism based on XY magnet CrCl3. The tunneling magnetoconductance of twisted CrCl3 exhibits multiple field-driven transitions in small-twist-angle devices, attributed to the coexisting antiferromagnetic and ferromagnetic domains with distinct susceptibilities. The inferred spin configuration depends on the layer number, reflecting the interlayer coupling strength between twisted layers. This moiré magnetism is remarkably robust, persisting up to twisted double nine-layer stacks. Combined with micromagnetic simulations, we identify the ground state as the predicted "twisted-s" phase featuring 90{\deg} domain walls. Finally, we demonstrate voltage control of these noncollinear phases, highlighting the electrically tunable twist-spintronics.
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All authors Guanghui Cheng, Shiva T. Konakanchi, Andres E. Llacsahuanga Allcca, Sanjeev Khare, Nithin Abraham, Yuqing Cao, Hechang Lei, Kenji Watanabe, Takashi Taniguchi, Pramey Upadhyaya, Yong P. Chen

Statistical Mechanics

Non-equilibrium glassy arrest and discontinuous transitions at avoided quantum critical points

The non-equilibrium dynamics of an order parameter confined by an external constraint field are investigated within a spatially extended Belitz-Kirkpatrick-Vojta framework. A generic non-monotonic dissipation peak arises at avoided criticality due to the interplay between macroscopic free-energy flattening and microscopic disorder-induced trapping. Near this regime, suppressed deterministic forces enhance activated trapping, leading to an effective violation of the fluctuation-dissipation theorem and ultimate glassy arrest. At higher fields, the system undergoes a discontinuous phase transition that bypasses this flat free-energy region. These explicit analytical scalings establish a generic mechanism for non-equilibrium arrest in disordered condensed matter systems.
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Soft Condensed Matter

Velocity Resetting of Inertial Run-and-Tumble Particles in Non-Newtonian Media: Velocity Distribution, Diffusion and First-Passage Time

We study the dynamics of an athermal inertial run-and-tumble particle moving through a non-Newtonian medium in $d=1$, where the particle's velocity $v$ is reset to zero at a constant rate $r$. The drag force from the non-Newtonian medium is represented by a nonlinear velocity-dependent function $g(v)$. The run-and-tumble dynamics is modeled by a symmetric dichotomous noise with strength $\Sigma$ and flipping rate $\lambda$. We begin with the Fokker-Planck (FP) equation for the velocity distribution $P(v,t)$ of the particle. In the presence of resetting, however, the FP equation does not yield a closed-form solution even in the steady state. We therefore compute the steady-state velocity distribution $P_s(v)$ directly from particle trajectories and compare it with the numerical solution of the FP equation, finding good agreement between the two approaches. For sufficiently large $r$, $P_s(v)$ shows a cusp-like singularity at $v=0$ and the particles display diffusive motion at long times. The effective diffusion coefficient $D_{\mathrm{eff}}$ decays as $r^{-2}$ in the large-$r$ regime. These results hold irrespective of the specific form of $g(v)$ and the values of $\lambda$ and $\Sigma$. However, the mean first-passage time exhibits a strong dependence on the nature of the medium as the resetting rate $r$ is varied. In shear-thickening media, there exists an optimal resetting rate that minimizes the time required to reach the target velocity $v_t$. In contrast, no such optimal resetting rate is observed in shear-thinning media.
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Materials Science

Giant Thermal-Conductivity Enhancement from Chiral-Phonon Pseudo-Angular Momentum Conservation

Pseudo-angular momentum (PAM) underlies optical selection rules for chiral phonons, but whether it also constrains thermally populated finite-wave-number phonon-phonon scattering has remained unresolved. We show that rotational or screw eigenphase conservation imposes a PAM residue rule on cubic anharmonic vertices, revealing a hidden selection rule for heat transport. In screw-symmetric helical Te, an exact platform, implementing this rule as a projector in first-principles Boltzmann transport leaves spectra and force constants unchanged but removes roughly two thirds of kinematically allowed triplets, suppresses resistive Umklapp relaxation, and enhances lattice thermal conductivity by a factor of 5.30 at 300 K, remaining above fivefold up to 400 K. A bulk chiral-crystal benchmark further shows that explicit eigenphase organization can increase the calculated lattice thermal conductivity by about 24%, comparable to the reported first-principles underestimation of experiment. These results establish PAM conservation as an anharmonic selection principle for chiral-phonon heat transport and as a fundamental principle to guide the prediction and control of thermal conductivity in chiral crystals and nanoscale phononics.
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All authors Tingting Wang, Dabao Zha, Hao Chen, Jiangbin Gong, Lifa Zhang

Statistical Mechanics · Cross-listed from gr-qc

Relativistic transformation of temperature revisited

The relativistic transformation of temperature has long remained controversial, with the classical laws of Planck-Einstein, Ott-Eddington-Moller and Landsberg yielding conflicting results. We reexamine this issue from a relativistic thermodynamic and statistical perspective, starting from the energy-momentum tensor of an isotropic system and defining the effective temperature Teff as that inferred by a moving observer from the transformed energy density. Analyses of a photon gas, a relativistic ideal gas and an electron gas show that Teff consistently increases with velocity, supporting the Ott-Eddington interpretation while depending on the system's equation of state. These results indicate that temperature is not a Lorentz-invariant scalar but an observer-dependent quantity. A consistent relativistic description emerges when temperature is related to the inverse-temperature four-vector beta, linking operational and invariant viewpoints within a unified thermodynamic framework.
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Materials Science

Synthesis of single-layered fluorographdiyne nanosheets via selective on-surface 2D covalent polymerization

Two-dimensional conjugated polymers (2DCPs) are significant macromolecular materials with intriguing and tunable physicochemical properties that depend on their geometries. Graphdiyne and its derivatives are exemplary 2DCPs featuring sp-sp2 hybridized skeletons. However, achieving single-layered, large-domain/regular graphdiyne and its derivatives on surfaces remains a formidable challenge due to the lack of selective 2D covalent polymerization methods. Here, we report a selective on-surface 2D covalent polymerization method via the combination of cobalt catalysis and coronene templating, achieving the synthesis of single-layered fluorographdiyne nanosheets up to 60*60 nm2 on Au(111) surface. Using scanning probe techniques, we visualize the sequential polymerization process and characterize cobalt-activated coupling intermediates at the atomic level. Experimental and theoretical analyses suggest that strong d-{\pi} coupling between cobalt and alkynyl transforms a robust Csp-Au bond into a weaker Csp2-Au bond, thereby facilitating the demetallization C-C coupling. Besides, the templating effect of coronene suppresses kinetically trapped defects and improves the selectivity of hexagonal-ring formation in the complex 2D covalent polymerization process.
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All authors Chen-Hui Shu, Yi Zheng, Tao Lin, Li-Xia Kang, Zhang Qu, Zhi-Yu Wang, Ying Wang, Zheng-Yang Huang, Qian Liu, Hang Xu, Chong Chen, Yangfan Wu, Longteng Xiao, Mengxi Liu, Xiaohui Qiu, Pei-Nian Liu, Deng-Yuan Li

Mesoscale and Nanoscale Physics

The Uhlmann phase of Higher-Order Topological Insulators at Finite Temperature

We have studied the finite-temperature topology of higher-order topological insulators (HOTIs) based on the Uhlmann phase, which is a phase angle of the Uhlmann overlap. As an example of HOTIs, the Hamiltonian of the Benalcazar-Bernevig-Hughes (BBH) model is constructed from Gamma matrices satisfying the Clifford algebra. This specific algebraic structure underpins the model's higher-order topological properties, including the quantization of the Uhlmann phase to $0$ or $\pi$. This quantization enables us to treat the abrupt jumps of the Uhlmann phase as an indication of the nontrivial topological phase of the BBH model at finite temperature. From the disappearance of these jumps, we determine the critical temperature at which the topological transition occurs. For a special choice of parameters, the Uhlmann overlap and the critical temperature can be computed analytically.
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Strongly Correlated Electrons

Complexity of tensor network simulation for noisy quantum circuits

We aim to rigorously address how local noise affects classical simulability of quantum dynamics benchmarked by tensor-network methods. Using operator entanglement entropy (OEE), we prove the following: (1) For single-qubit depolarizing noise on arbitrary circuits, tensor networks with $\mathrm{poly}(n)$ bond dimension suffice for fixed absolute Hilbert-Schmidt error after $\order{1}$ depth, while relative error demands $\order{\log n}$ depth; and this bound is optimal. (2) For single-qubit depolarizing noise on 1D local circuits, the existence of whole-trajectory error-bounded matrix product operator (MPO) of $\mathrm{poly}(n)$ bond dimension at all depths. (3) For general single-qubit noise in 1D brickwall circuits, random two-design gates with contraction coefficient $c<1/3$ yield an $\order{1}$ OEE plateau with probability $1-Te^{-\Omega(n)}$, while arbitrary gates with $c<1/48$ give $\order{\log n}$ OEE in the worst case. (4) In higher dimensions, these bounds yield uniform-in-depth $\mathrm{poly}(n)$ average boundary-bond dimensions for projected entangled pair operators~(PEPO) across every cut – under depolarizing noise at either absolute or relative accuracy, and under general noise with strong contraction at absolute accuracy. Our results establish a rigorous connection between certain noise models, circuit types, and their classical simulability.
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All authors Yuguo Shao, Zishuo Zhao, Song Cheng, Zhengwei Liu

Soft Condensed Matter · Cross-listed from cs.RO

A passive universal grasping mechanism based on an everting shell

A passive monolithic compliant grasping mechanism that works based on the eversion of an elastically deformable bistable shell is conceptualized. It comprises grasping arms made of beam segments that work in conjunction with the everting shell. The grasper is capable of picking up a stiff object of any shape up to a maximum size and weight. The bistable shell everts upon contact with the object to enable the grasping arms envelop the object forming an enclosure. The mechanism then stays in that configuration until it is actuated again to turn the shell back to its original configuration and thereby opening the enclosure to release the object. The stiffness of the arms decides the payload of the mechanism. The size of the arms decides the largest object that can be grasped and held. The arms have distributed compliance so that they can conform to the shape of the object without applying undue force on it.
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Strongly Correlated Electrons

Cleavage-History-Dependent Low-Temperature ARPES Spectra of Charge-Ordered EuAl$_4$

Charge ordering in EuAl$_4$ has been widely discussed in connection with band reconstruction, magnetism, and topological electronic states, yet the microscopic origin of the complex low-temperature ARPES spectra remains unresolved. Here we combine photon-energy-, temperature-, and cleavage-history-dependent ARPES with first-principles calculations to distinguish intrinsic bulk bands from surface-preparation-dependent spectral weight. Spectra measured on high-temperature-cleaved surfaces, both at 160 K and after cooling to 10 K, are broadly consistent with the calculated three-dimensional bulk electronic structure, whereas low-temperature-cleaved surfaces exhibit additional electron-like bands, replica-like Fermi-surface contours, and a pronounced $\delta$ band near -0.57 eV that is absent from the calculated bulk bands. The additional features are observed at multiple photon energies and on multiple independently cleaved surfaces and are selectively suppressed upon warming, while the bulk-derived bands remain comparatively stable. The $\delta$ band does not emerge when the same high-temperature-cleaved surface is cooled through $T_{\rm CDW}$. Comparison with the projected bulk bands and the calculated spectral function of an ideal Eu-terminated surface further associates the additional bands with the surface electronic structure. These results establish a strong cleavage-history dependence of the low-temperature ARPES spectra and provide spectroscopic criteria for separating surface-reconstruction and bulk charge-order contributions in EuAl$_4$.
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All authors Hao Liu, Bo Chen, Chen Zhang, Qi-Yi Wu, Sheng-Tao Cui, Zhe Sun, Zhong-Tuo Fu, Ying Zhou, Yang Luo, Jun Liu, Yu-Xia Duan, Jian-Qiao Meng

Mesoscale and Nanoscale Physics

Individually tunable Si/SiGe quantum dot operating voltages via gate-biased illumination

Semiconductor quantum dot qubits often require very different voltages on each gate to bring them to a correct operating point. Here, we present a method by which one can controllably and repeatably alter the nanoscale trapped charge distribution at an oxide-semiconductor interface. We demonstrate this method on a Si/SiGe quantum dot device, and we find that the operating voltages can be controlled and made much more uniform. The method relies on illumination with near-infrared light in the presence of applied gate voltages, and it enables the tuning of the device operating point on a gate-by-gate basis. We present an explanation of the underlying physics using self-consistent Schrödinger-Poisson simulations. As an application of this method, we tune a triple quantum dot to have uniform and small operating voltages in the (1,1,1) charge configuration. Importantly, we show that shifting the operating voltages in this way does not change the measured charge noise.
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All authors Jared Benson, Sanghyeok Park, Owen M. Eskandari, M. A. Wolfe, Brighton X. Coe, J. P. Dodson, S. N. Coppersmith, Mark Friesen, M. A. Eriksson

Friday 29 May

Materials Science · Cross-listed from cs.DL

APTLAS: An Indexed APT Literature Repository

Atom probe tomography (APT) literature is broad, rapidly growing, and dispersed across a wide range of journals, which can make it difficult to identify prior work on a given material system, instrument, or analytical approach. Conventional search engines (e.g., Google Scholar) excel at general retrieval but do not preserve the domain-specific metadata that often determines the relevance of an APT publication (e.g., analysis mode, laser wavelength, or instrument configuration). Herein, APTLAS is presented, which is an indexed repository of published APT literature. At present, the database contains ~2,300 records, each accompanied by metadata extracted from the source publication. The accompanying web tool, available at https://aptlas.bavleyguerguis.com/, allows users to browse and filter by material system, instrument, application, publication type, or keyword search.
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Strongly Correlated Electrons · Cross-listed from physics.comp-ph

Physically Constrained Ensemble Gaussian Process Modelling for Expensive Quantum Systems with Heteroskedastic Noise

Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations. These methods, while precise, impose significant time and resource constraints, limiting their use in exhaustive parameter exploration. Moreover, these expensive simulations can contain variable errors over the large unknown parameter space, which needs to be quantified and propagated. Thus, predictive modelling is required to estimate the functional space accurately over scarcely sampled data with heteroskedastic noise, while preserving the physical relevance of the estimation. Therefore, we present a Physically Constrained Ensemble Gaussian Process (pc-EGP) framework designed to efficiently model complex and noisy quantum systems under physical consistency constraints. The proposed method first enforces physical constraints as a user controlled weighted penalty to the data-driven loss function of the Gaussian Process (GP) surrogates. Then an ensemble of such GP models is trained with variable noisy simulations via numerical quadrature method where these multiple GP(s) at different nodes is integrated as a quadrature weighted average. We first demonstrate the framework on synthetically generated data before applying to quantum systems. In the first case study, we leverage DMRG simulations of the Bose-Hubbard Model to predict the critical interaction parameter Uc governing the superfluid-to-Mott-insulator transition. In the second case study, we demonstrate our method on QMC simulations, of a quantum liquid confined inside a nanoporous silicate with the goal of optimizing a chemical environment to realize a one-dimensional superfluid. Compared to conventional GP, pc-EGP achieves a better balance of accuracy and physically meaningful predictions.
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All authors Arpan Biswas, Sutirtha Paul, Joseph Agada, Matthias Thamm, Adrian Del Maestro

Strongly Correlated Electrons

Finite-temperature formation of magnetic plateaus and simplex liquid states on the frustrated ruby lattice

Geometric frustration in quantum systems can stabilize unconventional phases of matter that avoid traditional magnetic ordering at low temperatures. Here, we observe this phenomenon while mapping out the finite temperature phase diagram of the spin-1/2 Heisenberg antiferromagnet on the ruby lattice with next-nearest-neighbor interactions. Using an infinite tensor network state (iTNS) optimized and measured with belief propagation (BP) and corrections to BP, we observe the low temperature formation of stable magnetic plateaus at various magnetic field strengths. We find these plateaus host a novel `simplex liquid state' – a disordered phase involving strongly paired spin simplices that retains non-zero residual entropy due to an exponentially large subspace of crystalline configurations. We accurately quantify the energy gap associated with these states and show that, as the temperature of the system is lowered, it does not go through a phase transition to reach them: the heat capacity remains finite and continuous at all observed temperatures. Our work demonstrates how BP-based tensor network techniques provide a powerful route to understanding frustrated quantum magnets at finite temperature.
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Superconductivity

On the Detection of Curl-Free Gauge Fields

In quantum theory, electromagnetic gauge fields enter directly into the phase evolution of the wavefunction and can even influence quantum systems in regions where the associated electric and magnetic fields vanish. The Aharonov-Bohm effect demonstrates that such gauge fields produce observable consequences when a coherent quantum system encloses magnetic flux along a doubly connected path. This has led to the widespread view that curl-free gauge fields are undetectable in simply connected systems, giving rise to a form of topological blindness. Here we show that this conclusion is not fundamental. During nonequilibrium processes, collective quantum systems can develop transient responses to curl-free gauge fields without enclosing magnetic flux in a static geometry. Using superconducting condensates as a concrete example, we demonstrate that the evolving phase of the macroscopic wavefunction generates supercurrents and voltage pulses whose time integral is proportional to the open-path line integral of the vector potential. In contrast to the conventional Aharonov-Bohm effect, the resulting response is not restricted modulo the flux quantum and may greatly exceed the scale associated with static doubly connected geometries. The mechanism can be interpreted as a dynamical closure of the gauge contour in spacetime and is supported by gauge-invariant arguments, time-dependent Ginzburg-Landau theory modeling, and numerical simulations. These results establish a general principle for detecting curl-free gauge fields and suggest new approaches for probing hidden gauge structures in quantum matter and beyond.
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Soft Condensed Matter

Design and modelling of compliant mechanisms with invertible Poisson's ratio effect for growing biological cells

The behaviour of biological cells depends on the mechanical properties, such as Elastic Modulus and Poisson's ratio, of the substrate they adhere to. Tunable materials such as polyacrylamide gels and hydrogels were previously used as substrates to understand this dependence. However, these substrates do not facilitate changing their elastic properties in situ while cells are growing on them. This work presents an alternate approach that enables this–substrates based on tunable compliant micro mechanisms. In particular, the mechanism proposed here has an invertible Poisson's ratio effect. In the first configuration, the effect is positive, and in the second, it is negative, with any desired magnitude. We achieve this by changing the stiffness between two internal points of a mechanism with the shape of a re-entrant structure. An increase in stiffness causes the direction of deformation along the lateral axis to reverse for a given reference load along the horizontal axis. We derive analytical expressions that relate the geometric parameters to the ratio of input and output displacements for both mechanism configurations. The analytical modelling is verified with finite element analysis and experiments on mesoscale design prototypes of both configurations.
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Materials Science

Data-Driven Discovery of Unconventional Antiferromagnets

Unconventional antiferromagnets combine zero net magnetization with spin-split electronic bands, offering a distinct, important platform for spintronics. Their discovery, however, has so far depended largely on case-by-case studies and on a limited number of compounds with experimentally resolved magnetic structures. Here, we overcome these bottlenecks by resolving magnetic ground states across a broad materials database. We narrow down 37163 magnets from the Materials Project to 189 collinear antiferromagnets by combining physics-informed prescreening, high-throughput exchange calculations and Luttinger-Tisza analysis. Among these, symmetry analysis identifies 36 altermagnets and 11 Luttinger-compensated ferrimagnets (LCFs), including 22 altermagnets and 9 LCFs that have not been reported previously. The identified unconventional antiferromagnets can support nonrelativistic spin Hall effects and doping-tunable spin transport with switchable polarization and giant anisotropy. Our framework converts broad structural databases into a curated, symmetry-classified set of experimentally testable compensated spin-split magnets, establishing a scalable route for the efficient discovery of functional antiferromagnets.
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All authors Qirui Cui, Chenxu Liu, Anna Delin, Kaiyou Wang

Materials Science

Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics

Predicting how crystal structure influences high-temperature stability remains a key challenge in materials modelling and design. Silicon carbide (SiC), one of the most thermally and chemically stable materials known, provides an ideal system for studying this problem because its many polytypes preserve similar local tetrahedral bonding while differing in long-range stacking geometry. Here, we combine phase-coexistence machine-learning molecular dynamics with finite-temperature phonon analysis, enabled by a fine-tuned MACE interatomic potential that accurately describes crystalline, high-temperature, and disordered configurations across multiple SiC polytypes. We identify a clear relative stability ordering, 3C > 2H > 9R, reflected consistently in structural disordering, interlayer sliding, and finite-temperature phonon spectra. Across all polytypes, melting initiates through the formation of short C-C contacts and carbon-rich local regions, followed by a progressive loss of tetrahedral Si-C connectivity. The reduced stability of the long-period 9R polytype is traced to low-frequency transverse-acoustic shear modes associated with relative bilayer sliding, which are already present in the 0 K phonon spectra and soften further at high temperature. These modes generate larger lateral bilayer displacements, linking enhanced interlayer sliding to local chemical disordering and ultimately melting. More broadly, our results show that high-temperature stability in polytypic covalent materials is governed not only by local bond strength, but also by stacking-dependent transverse dynamics.
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All authors Ljiljana Stojanović, Samuel J. Magorrian, Lara Kabalan, Richard N. White, Fabian L. Thiemann, Viktor Zólyomi

Materials Science · Cross-listed from physics.comp-ph

Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations

Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the associated large, sparse generalized eigenproblems remains a critical computational bottleneck on exascale architectures. In the context of the LimitX project, we propose a data-driven framework to accelerate these calculations. By shifting the machine learning target from discrete eigenvalues to the coefficients of an interpolating Chebyshev polynomial, and by comparing both all-atom and fragment-based structural representations, we successfully overcome the dimensionality constraints of large-scale spectral prediction. We investigate three machine learning models (Kernel Ridge Regression, Graph Neural Networks, and Random Forests) trained on a novel 2 TB dataset of protein dimers. The predicted spectra provide initial guesses that effectively bypass early Self-Consistent Field (SCF) iterations in BigDFT. Ultimately, these spectral predictors will be deployed to dynamically optimize upcoming rational filter-based eigensolvers, such as FrASE, which is currently in initial development.
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All authors Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli, Jurica Novak, Luigi Genovese, Gustavo Ramirez-Hidalgo, Xinzhe Wu