Papers

Although classification for free-fermion topological superconductors (TSC) is established, systematically understanding the classification of 3D interacting TSCs remains difficult, especially those protected by crystalline symmetries like the 230 space groups. We build up a general framework for systematically classifying 3D interacting TSCs protected by crystalline symmetries together with discrete internal symmetries. We first establish a complete classification for fermionic symmetry protected topological phases (FSPT) with purely discrete internal symmetries, which determines the crystalline case via the crystalline equivalence principle. Using domain wall decoration, we obtain classification data and formulas for generic FSPTs, what are suitable for systematic computation. The four layers of decoration data $(n_1, n_2, n_3, \nu_4)$ characterize a 3D FSPT with symmetry $G_b\times_{\omega_2}Z_2^f$, corresponding to $p+ip$, Kitaev chain, complex fermion, and bosonic SPT layers. Inspired by previous works, a crucial aspect is the $p+ip$ layer, where classification involves two possibilities: anti-unitary and infinite-order symmetries (e.g., translation). We show the former maps to some mirror FSPT classification with the mirror plane decorated by a $p+ip$ superconductor, while the latter is determined by the free part of $H^1(G_b, Z_T)$, corresponding to weak TSCs. Another key point is the Kitaev chain decoration for the anti-unitary symmetries, which differs essentially from unitary ones. We explicitly obtain formulas for all three layers of decoration $(n_2, n_3, \nu_4)$, which are amenable to automatic computation. As an application, we classify the 230 space-group topological crystalline superconductors in interacting electronic systems.

Charge-self-consistent (CSC) DFT+DMFT delivers quantitative correlated-electron physics one configuration at a time, making ensemble sampling dependent on reliable warm starts for its expensive fixed-point iteration. Here we compare retrieval from the most similar converged structure with an E(3)-equivariant model that predicts a physics-structured self-energy and Fermi level. Because the full CSC loop refines both initializations, every production result remains a converged DFT+DMFT solution. Across metallic Fe, correlated FeO, and Mott-insulating NiO, learning reduces the typical iterations to sustained convergence from 8 to 3, 8 to 3, and 6 to 1. Retrieval matches this median speed when a dense same-state archive is available, but several poor transplants reveal that structural similarity does not predict transplant quality. In a pre-registered volume window excluded from training and donor pools, learning retains its speed, whereas retrieval starts $3.4\times$ farther from the fixed point and approaches cold-start cost. Either initialization can select a distinct near-degenerate branch on a rugged CSC landscape. Applied end to end, the workflow generates over one thousand correlated energy and force labels for iron at Earth's-core conditions and trains an equivariant interatomic potential. Solid–liquid coexistence with 9216 atoms gives $T_m = 6225 \pm 42\,\mathrm{K}_{\mathrm{stat}}$ at 330~GPa, consistent with recent experiments. A 50-configuration DFT+DMFT audit resolves the potential's energy calibration but does not justify a corrected melting temperature, because four-atom cells cannot realize a liquid. The resulting regime map favors retrieval within dense coverage, amortized learning at and beyond its boundary, and solver refinement throughout.

Supersymmetric conformal field theories (SCFTs) form a unique subset of quantum field theories which provide powerful insights into strongly coupled critical phenomena. Here, we present a microscopic and non-perturbative realization of the three-dimensional $\mathcal{N}=1$ superconformal Ising critical point, based on a Yukawa-type coupling between a 3D Ising CFT and a gauged Majorana fermion. Using the recently developed fuzzy sphere regularization, we directly extract the scaling dimensions of low-lying operators via the state-operator correspondence. At the critical point, we demonstrate conformal multiplet structure together with the hallmark of emergent spacetime supersymmetry through characteristic relations between fermionic and bosonic operators. Moreover, by tuning the Yukawa coupling, we explicitly track the evolution of operator spectra from the decoupled Ising-Majorana fixed point to the interacting superconformal fixed point, revealing renormalization-group flow at the operator level. Our results establish a controlled, non-perturbative microscopic route to 3D SCFTs.

Discrete finite-group global symmetries may suffer from nonperturbative 't-Hooft anomalies. Such global anomalies can be canceled by anomalous symmetry-preserving topological quantum field theories (TQFTs), which contain no local point operators but only extended excitations such as line and surface operators. In this work, we study mixed gauge-gravitational nonperturbative global anomalies of Weyl fermions (or Weyl semimetals in condensed matter) charged under discrete Abelian internal symmetries in four-dimensional spacetime, with spacetime-internal fermionic symmetry $G=$Spin$\times_{\mathbb{Z}_2^{\rm F}}\mathbb{Z}_{2m}^{\rm F}$ or Spin$\times\mathbb{Z}_n$ that contains fermion parity $\mathbb{Z}_{2}^{\rm F}$. We determine the minimal finite gauge group $K$ of anomalous $G$-symmetric TQFTs that can match the fermionic anomaly via the symmetry-extension construction $1 \to K \to G_{\rm Tot} \to G \to 1$, where the anomaly in $G$ is trivialized upon pullback to $G_{\rm Tot}$, computed by Atiyah-Patodi-Singer eta invariant. This allows one to replace a $G$-symmetric four-dimensional Weyl fermion by an anomalous $G$-symmetric discrete-$K$-gauge TQFT as an alternative low-energy theory in the same deformation class. As an application, we show that the four-dimensional Standard Model with 15 Weyl fermions per family, in the absence of a sterile right-handed neutrino $\nu_R$, exhibits mixed gauge-gravitational global anomalies between baryon and lepton number symmetries $({\bf B \pm L})$ and spacetime diffeomorphisms. We identify the corresponding minimal $K$-gauge fermionic TQFT that cancels these anomalies and can be interpreted as a gapped, topologically ordered dark sector replacing missing Weyl fermions via symmetry extension, without invoking conventional Anderson-Higgs symmetry breaking.

Strange metals represent a foundational problem in quantum condensed matter physics, and heavy fermion systems provide a canonical setting to advance a general understanding. The concept of a Kondo destruction quantum critical point is widely invoked to describe the competition of the Kondo effect and the local-moment magnetism. Here, we develop a unified field-theoretic approach, analyzing this competition from a rare approach that is anchored by the magnetically ordered side. Our analysis reveals, for the first time within a renormalization group framework, a quantum critical point across which the Kondo effect goes from being destroyed to dominating. Our findings elucidate not only the Kondo destruction quantum criticality but also an accompanying global phase diagram of heavy fermion metals.

We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate, we combine mobility-resolved dynamical analysis with a real-space description of the regions explored by lithium ions. Ensemble-averaged velocity autocorrelation functions rapidly decorrelate and do not resolve the pronounced dynamic heterogeneity of the system, whereas single-ion analysis reveals short-lived episodes of nearly collinear motion. By mapping active-site clusters over increasing time windows, we show that ion-conducting pathways are quasi one-dimensional at short times and evolve into larger, branched structures characterized by a robust fractal dimension $d_f\simeq1.7$. This geometry persists while the silicate backbone remains structurally arrested, whereas near the glass-transition temperature the loss of structural memory leads to the reappearance of small clusters. These results provide a real-space structural interpretation of ionic transport in non-crystalline solids and support fractal pathway models of high-frequency ionic response.

Symmetry-protected topological (SPT) phases in interacting bosonic systems have been widely explored, with many realizations emerging from the interplay of interactions, lattice geometry, and occupancy constraints. Here we investigate a dimerized bosonic lattice model with a local parity coupling and demonstrate that it supports a rich phase diagram containing topological phases at various fillings. Using density matrix renormalization group simulations, we identify two distinct topological regimes absent in the purely dimerized limit: an SPT phase at half filling stabilized by positive parity coupling and a paired-boson topological phase at unit filling, stabilized by negative parity coupling. While the latter is adiabatically connected to a trivial phase and is not symmetry protected in the conventional sense, it exhibits nontrivial topological signatures associated with paired bosons in the constrained Hilbert space. Our results establish local parity coupling as a useful framework for understanding and characterizing topological phases in one-dimensional bosonic systems.

The continuous matrix product state (cMPS) ansatz is a promising numerical tool for studying quantum many-body systems in continuous space. Although it provides a clean framework that allows one to directly simulate continuous systems, the optimization of cMPS is known to be a very challenging task, especially in the case of multi-component systems. In this work, we have developed an improved optimization scheme for multi-component cMPS that enables simulations of bosonic quantum mixtures with substantially larger bond dimensions than previous works. We benchmark our method on the two-component Lieb-Liniger model, obtaining numerical results that agree well with analytical predictions. Our work paves the way for further numerical studies of quantum mixture systems using the cMPS ansatz.

We present an ab initio calculation within quantum statistical field theory and linear response theory, of the dissipative correction to the momentum spectrum of scalar particles emitted at decoupling (freeze-out) from a relativistic fluid assuming the initial state to be in local thermodynamic equilibrium. We obtain an expansion of the Wigner function of the interacting quantum field in terms of the gradients of the classical thermo-hydrodynamic fields - four-temperature vector and reduced chemical potential - evaluated on the initial local-equilibrium hypersurface, rather than on the decoupling (freeze-out) hypersurface as usual in kinetic theory. The gradient expansion includes an unexpected zeroth order term depending on the differences between thermo-hydrodynamic fields at the decoupling and the initial hypersurface. This term encodes a memory of the initial state which is related to the long-distance persistence of the correlation function between Wigner operator and stress-energy tensor and charged current that is discussed in detail. We address the phenomenological implications of these corrections for the momentum spectra measured in relativistic nuclear collisions.

Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and emergent quantum phenomena, yet their theoretical treatment remains challenging. In conventional materials, the ground-state atomic structure dictates the electronic configuration, whereas in electrides the electronic structure can instead govern the atomic arrangement. Here, the performance of commonly used exchange-correlation functionals is evaluated for representative one-, two-, and three-dimensional electrides. The results show that higher-cost approaches do not necessarily perform better across all cases, while standard methods capture the qualitative electride character and many key energetic and structural trends with surprising reliability. This behavior, likely arising from fortuitous error cancellation, supports the reliability of legacy studies in the field and the viability of efficient high-throughput exploration using low-cost methods. Overall, the findings support a tiered computational strategy for electride modelling, integrating system-specific heuristics with efficient first-principles screening. This approach balances computational feasibility with physical fidelity and underscores the continuing leadership of theory in the predictive discovery of electride materials across dimensionalities.

The graphicality problem – whether or not a sequence of integers can be used to create a simple graph – is a key question in network theory and combinatorics, with many important practical applications. In this work, we study the graphicality of degree sequences distributed as a power-law with a size-dependent cutoff and as a double power-law with a size-dependent crossover. We combine the application of exact sufficient conditions for graphicality with heuristic conditions for nongraphicality which allow us to elucidate the physical reasons why some sequences are not graphical. For single power-laws we recover the known phase-diagram, we highlight the subtle interplay of distinct mechanisms violating graphicality and we explain why the infinite-size limit behavior is in some cases very far from being observed for finite sequences. For double power-laws we derive the graphicality of infinite sequences for all possible values of the degree exponents $\gamma_1$ and $\gamma_2$, uncovering a rich phase-diagram and pointing out the existence of six qualitatively distinct ways graphicality can be violated. The validity of theoretical arguments is supported by extensive numerical analysis.

We use large language models (LLMs) to uncover long-ranged structure in English texts from a variety of sources. The conditional entropy or code length in many cases continues to decrease with context length at least to $N\sim 10^4$ characters, implying that there are direct dependencies or interactions across these distances. A corollary is that there are small but significant correlations between characters at these separations, as we show from the data independent of models. The distribution of code lengths reveals an emergent certainty about an increasing fraction of characters at large $N$. Over the course of model training, we observe different dynamics at long and short context lengths, suggesting that long-ranged structure is learned only gradually. Our results constrain efforts to build statistical physics models of LLMs or language itself.

Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles investigation of monolayer tin telluride (SnTe2) in its 1T (CdI2-type, P3m1) structure. Our calculations establish its energetic and dynamical stability, confirmed by large cohesive (10.9 eV/atom) and formation (-4.06 eV/atom) energies and a phonon spectrum free of imaginary modes. The electronic band structure reveals metallicity arising from strong Sn-Te p orbital hybridization. Most importantly, phonon dispersion analysis uncovers a microscopic origin for the ultralow lattice thermal conductivity: the heavy mass of Te atoms, weak Sn-Te bonding, and flat acoustic branches that yield exceptionally low and anisotropic group velocities (~5.0 x 10^3 m/s), together with the absence of a phonon bandgap that enhances Umklapp scattering. These features converge to suppress phonon-mediated heat transport. Complementary calculations of the optical dielectric response and joint density of states reveal pronounced interband transitions and a plasmonic resonance near 4.84 eV, suggesting additional optoelectronic opportunities. These findings establish monolayer SnTe2 as a 2D material whose vibrational softness naturally enforces ultralow lattice thermal conductivity, underscoring its potential for thermoelectric applications.

Imagine you walk in a plane. You move by making a step of a certain length per time interval in a chosen direction. Repeating this process by randomly sampling step length and turning angle defines a two-dimensional random walk in what we call comoving frame coordinates. This is precisely how Ross and Pearson proposed to model the movements of organisms more than a century ago. Decades later their concept was generalised by including persistence leading to a correlated random walk, which became a popular model in Movement Ecology. In contrast, Langevin equations describing cell migration and used in active matter theory are typically formulated by position and velocity in a fixed Cartesian frame. In this article, we explore the transformation of stochastic Langevin dynamics from the Cartesian into the comoving frame. We show that the Ornstein-Uhlenbeck process for the Cartesian velocity of a walker can be transformed exactly into a stochastic process that is defined self-consistently in the comoving frame, thereby profoundly generalising correlated random walk models. This approach yields a general conceptual framework how to transform stochastic processes from the Cartesian into the comoving frame. Our theory paves the way to derive, invent and explore novel stochastic processes in the comoving frame for modelling the movements of organisms. It can also be applied to design novel stochastic dynamics for autonomously moving robots and drones.

A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to the size and complexity of the ions, properties such as the density of ions throughout the capacitor, the screening of the surface charge on the electrodes by the IL and exact sum rules for the radial distribution functions of cations and anions generally comply with the results of time honored theories of the electrostatic double layer. This soothing regularity may conceal hidden correlations still compatible with the static screening rules, propagating far inside the IL the information on the state of charge of the capacitor. Evidence in this respect might have been detected by vibrational spectroscopy (see, for instance, Langmuir 2021, vol. 37, 5193-5201) showing changes in optical properties of the IL far from the charged electrodes. We show that grouping the [bmim]$^+$ and [NTf$_2$]$^-$ ions into instantaneous neutral pairs reveals an intriguing long range ordering of ions normal to the interface, driven by the capacitor state of charge. These correlations manifest themselves through the parallel orientation of the dipole moments of the neutral ion pairs. We speculate that this effect changes the average intensity of fluctuating electric fields deep in the IL, while average, static fields vanish in agreement with well established screening laws. This effect, which could change the spectroscopic properties of the IL, is present in the simulated [bmim][NTf$_2$] / graphite capacitor, but too small to be unambiguously confirmed by the present simulations with a safe margin over the error bar. The conceptual interest in these effects, however, will motivate further studies of the same or similar electrode / ionic liquid interfaces.

The performance and scalability of semiconductor quantum-dot (QD) qubits are limited by electrostatic drift and charge noise that shift operating points and destabilize qubit parameters. As systems expand to large one- and two-dimensional arrays, manual recalibration becomes impractical, creating a need for autonomous stabilization frameworks. Here, we introduce a method that uses the full network of charge-transition lines in repeatedly acquired double-quantum-dot charge stability diagrams (CSDs) as a multidimensional probe of the local electrostatic environment. By accurately tracking the motion of selected transitions in time, we detect voltage drifts, identify abrupt charge reconfigurations, and apply compensating updates to maintain stable operating conditions. We demonstrate our approach on a 10-QD device, showing robust stabilization and real-time diagnostic access to dot-specific noise processes. The high acquisition rate of radio-frequency reflectometry CSD measurements also enables time-domain noise spectroscopy, allowing the extraction of noise power spectral densities, the identification of two-level fluctuators, and the analysis of spatial noise correlations across the array. From our analysis, we find that the background noise at 100~$\mu$\si{\hertz} is dominated by drift with a power law of $1/f^2$, accompanied by a few dominant two-level fluctuators and an average linear correlation length of $(188 \pm 38)$~\si{\nano\meter} in the device. These capabilities form the basis of a scalable, autonomous calibration and characterization module for QD-based quantum processors, providing essential feedback for long-duration, high-fidelity qubit operations.

We employ small-angle X-ray and dynamic light scattering to investigate the microscopic structure and dynamics of dense suspensions of ultra-low crosslinked (ULC) poly(N-isopropylacrylamide) (PNIPAM) microgels. By probing the supercooled and glassy regimes, we characterize the relationship between structure and dynamics as a function of effective volume fraction $\phi$ and probed length scale. We demonstrate that ULC microgels act as fragile glass formers whose dynamics are governed solely by $\phi$. In contrast, the microscopic structure depends on the specific combination of microgel number density and swelling state that define $\phi$. We identify an anomalous glassy regime where relaxation times are orders of magnitude faster than predicted by supercooled extrapolations, and show that in this regime dynamics are partly accelerated by laser light absorption. Finally, we show that the microscopic relaxation time measured for different $\phi$'s and at various scattering vectors may be rationalized by a “time-length scale superposition principle” analogous to the time-temperature superposition used to scale onto a master curve rheology or dielectric relaxation data of molecular systems. Remarkably, we find that the resulting master curve also applies to a different microgel system [V. Nigro et al., Macromolecules 53, 1596 (2020)], suggesting a general dynamical behavior of polymeric particles.

We establish an exact identity for overdamped Langevin dynamics: the total entropy production rate equals four times the mutual information rate between an infinitesimal displacement and its actual temporal midpoint, plus a mean-flow term. This provides a forward information-theoretic representation of irreversibility and makes the Shannon chain rule act directly on dissipation. For additive bipartitions, the chain rule reveals nonnegative self and interaction channels, with the self channel coinciding with apparent entropy production. This channel structure sharpens the learning-rate bound by showing that learning is constrained solely by the interaction channel. The same structure is also shown to resolve a recently reported coarse-graining reversal in hydrodynamically coupled colloids. Together, these results exhibit that, within this channel decomposition, learning and coarse-graining probe complementary parts of dissipation in overdamped Langevin systems.

Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the difficulty of high-density hydrogen aggregation. Here, we report a solid-state crystal H9@C20 formed by embedding hydrogen atoms into C20 fullerene cages and utilizing chemical precompression, which remains stable under ambient pressure and temperature conditions and exhibits metallic properties. This precompression effect is reflected in the formation of C-H bonds within the cage and C-C bonds between cages, resulting in the transformation of all C atoms from sp2 to sp3 hybridization with inward and outward distortions, while promoting delocalized multicenter bonding within the H9 aggregate. In particular, the hydrogen density inside the C20 cage exceeds that of solid hydrogen, achieving a uniform discrete distribution with H9 as monomers. Further study reveals that filling hydrogen molecules into voids between H9@C20 primitive cells can increase hydrogen content while maintaining structural stability, forming a solid-gas mixed hydrogen storage crystal. Our findings provide a basis for developing high-density hydrogen storage materials under ambient conditions.

Topological markers provide an efficient and powerful characterization of topological features of many systems, especially when the translation symmetry is broken. Recently, a universal topological marker applicable in different symmetry classes of topological systems is proposed. However, it suffers from irregular behaviors at the boundary and its connection to other topological indexes remains elusive. In this work, we construct regularized universal topological markers that apply to Dirac systems by utilizing position operators that are compatible with periodic boundary conditions. The regularized markers eliminate the obstructive boundary irregularities successfully and give rise to the desired global topological invariants, such as the Chern number, consistently when integrated over all the lattice sites. Furthermore, the regularized form allows us to establish an explicit connection between the markers and some other known topological indices in two dimensions. For instance, it turns out to be equivalent to the Bott index in classes A, D, and C and equivalent to the spin Chern number in classes DIII and AII. We further examine the utility and stability of this marker in disordered scenarios. We find that its variance shows peaks at the phase boundaries, which promotes it as a useful indicator for detecting disorder-induced topological phase transitions.

Reliable crystal structure prediction (CSP) at finite temperatures, including quantum anharmonic effects, remains challenging but is particularly important for systems containing light atoms such as superconducting hydrides. Here, we integrate machine-learned interatomic potentials (MLIPs) with the stochastic self-consistent harmonic approximation (SSCHA) to enable evolutionary CSP on the quantum anharmonic free-energy landscape. Using LaH10 as a test case, we compare three approaches: (i) active-learning MLIPs (AL-MLIPs) trained on the fly, (ii) universal MLIPs (uMLIPs), and (iii) temperature-dependent effective potentials (TDEPs) trained on SSCHA ensemble data. AL-MLIPs correctly predict the cubic Fm-3m phase but require thermodynamic perturbation theory corrections for consistent results. The foundation uMLIP Mattersim-5m enables SSCHA-based CSP without per-structure training, but fine-tuning is required for higher accuracy. Temperature-dependent effective potentials trained on SSCHA data enable accurate and very efficient CSP for large unit cells on the quantum anharmonic free-energy landscape. We demonstrate that quantum anharmonicity simplifies the free-energy landscape and is essential for the correct energy ranking of LaH10 structures.

We explore the phase diagram of a lattice fermion model that exhibits three distinct phases: a massless fermion phase, a massive fermion phase with spontaneous symmetry breaking induced by a fermion bilinear condensate, and a massive fermion phase with symmetric mass generation. Using the fermion-bag Monte Carlo method on large cubical lattices, we find evidence for traditional second-order critical points separating the first two and the latter two phases. Remarkably, these critical points appear to merge at a multicritical point with enhanced symmetry when the symmetry breaking parameter is tuned to zero, giving rise to the recently discovered direct second-order transition between the massless and symmetric massive fermion phases.

We comprehensively study the unconventional pairing and collective modes in the multiband kagome superconductors AV$_3$Sb$_5$ (A=$\mathrm{K},\mathrm{Cs},\mathrm{Rb}$). By solving gap equations at zero temperature, we identify a transition from normal $s++/s\pm$-wave pairing to time-reversal symmetry (TRS) breaking pairing with a variation of inter-pocket interactions or density of states. This TRS breaking pairing originates from the superconducting phase frustration of different Fermi pockets and can account for experimental TRS breaking signal in kagome superconductors. Moreover, we investigate collective modes, including the Higgs, Leggett, and Bogoloubov-Anderson-Goldstone modes, arising from fluctuations of the amplitude, relative phase, and overall phase of the superconducting order parameters, respectively. Remarkably, due to the presence of multibands, one branch of the Leggett modes becomes nearly massless near the TRS breaking transition, providing a compelling smoking-gun signature of TRS-breaking superconductivity, in clear contrast to TRS-breaking charge orders. Our results elucidate the rich superconducting physics and its associated collective modes in kagome metals, and suggest feasible experimental detection of TRS breaking pairing.

Floquet engineering offers an unparalleled platform for realizing novel non-equilibrium topological phases. However, the unique structure of Floquet systems, which includes multiple quasienergy gaps, poses a significant challenge to classification using conventional analytical methods. We propose a novel unsupervised machine learning framework that employs a kernel defined in momentum-time ($\boldsymbol{k},t$) space, constructed directly from Floquet-Bloch eigenstates. This approach is intrinsically data-driven and requires no prior knowledge of the underlying topological invariants, providing a fundamental advantage over prior methods that rely on abstract concepts like the micromotion operator or homotopic transformations. Crucially, this work successfully reveals the intrinsic topological characteristics encoded within the Floquet eigenstates themselves. We demonstrate that our method robustly and simultaneously identifies the topological invariants associated with both the $0$-gap and the $\pi$-gap across various symmetry classes (1D AIII, 1D D, and 2D A), establishing a robust methodology for the systematic classification and discovery of complex non-equilibrium topological matter.

We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode material for grid-scale sodium-ion batteries, our methodology employs an active-learning strategy to train a Moment Tensor Potential through iterative hybrid grand-canonical Monte Carlo–molecular dynamics sampling, robustly capturing configuration spaces at all sodiation levels. The resulting machine learning interatomic potential accurately reproduces experimental properties including volume expansion, operating voltage, and sodium concentration-dependent structural transformations, while revealing a four-order-of-magnitude difference in sodium diffusivity between the rhombohedral (sodium-rich) and tetragonal (sodium-poor) phases at 300 K. We directly compute all critical parameters – temperature- and concentration-dependent diffusivities, interfacial and strain energies, and complete free-energy landscapes – to feed them into pseudo-2D phase-field simulations that predict phase-boundary propagation and rate-dependent performances across electrode length scales. This multiscale workflow establishes a blueprint for rational computational design of next-generation insertion-type materials, such as battery electrode materials, demonstrating how atomistic insights can be systematically translated into continuum-scale predictions.

Dry active matter systems are well-known to exhibit Motility-Induced Phase Separation (MIPS). However, in wet active systems, attractive hydrodynamic interactions mediated by active particles stalled at a boundary can introduce complementary mechanisms for aggregation. In the work of Caciagli et al. (PRL 125, 068001, 2020), it was shown that the attractive hydrodynamic interactions due to active particles stalled at a boundary can be described in terms of an effective potential. In this paper, we present a model of active Brownian particles, where a fraction of active particles are stalled, and thus, mediate inter-particle interactions through the effective potential. Our investigation of the model reveals that a small fraction of stalled particles in the system allows for the formation of dynamical clusters at significantly lower densities than predicted by standard MIPS. We provide a comprehensive phase diagram in terms of weighted average cluster sizes that is mapped in the plane of the fraction of stalled particles ($\alpha$) and the Peclet number. Our findings demonstrate that even a marginal value of $\alpha$ is sufficient to drive phase separation at low global densities, bridging the gap between theoretical models and experimental observations of dilute active systems.

We construct holonomic quantum gates for qubits that are encoded in the near-degenerate vibrational $E$-doublet of a deformable three-body system. Using Kendall's shape theory, we derive the Wilczek–Zee connection governing adiabatic transport within the $E$-manifold. We show that its restricted holonomy group is $\mathrm{SU}(2)$, implying universal single-qubit control by closed loops in shape space. We provide explicit loops implementing a $\pi/2$ phase gate and a Hadamard-type gate. For two-qubit operations, we outline how linked holonomic cycles in arrays generate a controlled Chern–Simons phase, enabling an entangling controlled-$X$ (CNOT) gate. We present a Ramsey/echo interferometric protocol that measures the Wilson loop trace of the Wilczek–Zee connection for a control cycle, providing a gauge-invariant signature of the non-Abelian holonomy. As a physically realizable demonstrator, we propose bond-length modulations of a Cs($6s$)–Cs($6s$)–Cs($nd_{3/2}$) Rydberg trimer in optical tweezers and specify operating conditions that suppress leakage out of the $E$-manifold.

Through periodic Training we can gradually buildup a reproducible responses in a disordered system where plasticity dominates over elasticity as is known in classical amorphous materials and soft matter 1, 6. Here we show that a similar concept can be extended to disordered quantum systems. Periodic electrical or mechanical driving of a disordered quantum-dot network can sculpt the effective Hamiltonian, producing either a low-energy transport valley that enhances exciton conduction, or a localized regime with many body memory like behavior. Our results establish training as a new paradigm for creating functional order in disordered quantum matter.

We investigate the dynamical pathways of a morphological transition in a two-dimensional active lattice gas undergoing motility-induced phase separation. The transition is between two locally stable morphologies of the liquid cluster: a system-spanning "slab" and a compact "droplet". We generate trajectories of this transition in both directions using forward flux sampling. We find that the droplet-to-slab transition always follows a similar mechanism to its equilibrium counterpart, but the reverse (slab-to-droplet) transition depends on rare non-equilibrium fluctuations. At low Péclet numbers the equilibrium and non-equilibrium pathways compete, while at high Péclet numbers the equilibrium pathway is entirely suppressed, and the only allowed mechanism involves a large vapour bubble. We discuss the implications of these findings for active matter systems more generally.

Double perovskites containing 4d–4f interactions provide a platform to study complex magnetic phenomena in correlated systems. Here, we investigate the magnetic ground state and quasiparticle excitations of the fascinating double perovskite system, Ba$_2$DyRuO$_6$, through Time of flight (TOF) neutron diffraction (TOF), inelastic neutron scattering (INS), and theoretical modelling. The compound Ba$_2$DyRuO$_6$ is reported to exhibit a single magnetic transition, in sharp contrast to most of the other rare-earth (R) members in this family, A$_2$RRuO$_6$ (A = Ca/Sr/Ba), which typically show magnetic ordering of the Ru ions, followed by R-ion ordering. Our neutron diffraction results confirm that long-range antiferromagnetic order emerges at $T_\mathrm{N} \approx 47$~K, primarily driven by 4d–4f Ru$^{5+}$–Dy$^{3+}$ exchange interactions, where both Dy and Ru moments start to order simultaneously. The ordered ground state is a collinear antiferromagnet with Ising character, carrying ordered moments of $\mu_{\mathrm{Ru}} = 1.6(1)~\mu_\mathrm{B}$ and $\mu_{\mathrm{Dy}} = 5.1(1)~\mu_\mathrm{B}$ at 1.5~K. Low-temperature INS reveals well-defined magnon excitations below 10~meV. SpinW modelling of the INS spectra evidences complex exchange interactions and the presence of magnetic anisotropy, which governs the Ising ground state and accounts for the observed magnon spectrum. Combined INS and Raman spectroscopy reveal crystal-electric-field (CEF) excitations of Dy$^{3+}$ at 46.5 and 71.8~meV in the paramagnetic region. The observed CEF levels are reproduced by point-charge calculations consistent with the $O_h$ symmetry of Dy$^{3+}$. A complementary machine-learning approach is used to analyse the phonon spectrum and compare with INS data. Together, these results clarify the origin of phonon and magnon excitations and their role in the ground-state magnetism of Ba$_2$DyRuO$_6$.