Numerical algorithms for computing electronic structure of incommensurate 2D materials using ab initio models is critical for predicting material properties and guiding experiment. For bilayers, momentum space and continuum models have been introduced to approximate observables of ab initio tight-binding models using a momenta description despite the lack of periodicity in the tight-binding model required for Bloch theory. A similar structure has been introduced for double-incommensurate trilayers using a continuum model, where the three lattices are all mutually incommensurate. However, this description leads to a four-dimensional lattice space, and numerical convergence of the density of states was observed to have poor convergence. In this work, we introduce a momentum space framework for double incommensurate trilayer graphene, and introduce an efficient truncation scheme of the four-dimensional lattice to drastically improve convergence of the density of states and momentum local density of states (a parallel object to classical band structure). We implement this algorithm on an ab initio model of twisted trilayer graphene and validate convergence estimates. We further verify numerically that the momentum space algorithm, inherently higher order than the continuum model as it is an exact transformation of the tight-binding model, captures altered band behavior near the flat bands at magic angles.
We show that, under a short optical pulse, the quantum metric of Bloch states in the momentum-time (kx, ky , t) of graphene becomes dynamic and exhibits a wave-like behavior near Dirac points. This quantum metric wave reflects the Floquet-band structure caused by the pulse, as revealed by solving the time-dependent Schr\"odinger equation assuming that correlations and out-of-equilibrium effects can be ignored. The momentum and temporal components of the metric have very distinct time dependence that persists even after the pulse has passed. In addition, the pulse also generates a Berry curvature wave that is otherwise absent in static graphene. The time-dependent electron densities in conduction and valence bands also give arise to a Fisher information wave that constitutes part of the quantum metric wave, and is readily measurable by pump-probe experiments.
Twisted van der Waals bilayers provide a versatile platform for engineering moir\'{e} electronic states, yet a general design principle for time-reversal-invariant topological moir\'{e} bands remains elusive. Here, we establish a geometry-driven principle for triangular-lattice bilayers: symmetry-related minima of the stacking-energy landscape are promoted by twist and relaxation into the two sublattices of an emergent honeycomb moir\'{e} lattice. First-principles calculations for BiTeBr reveal robust $\Gamma$-valley moir\'{e} valence bands with a nontrivial $\mathbb{Z}_2$ index over a range of twist angles. A four-band Wannier Hamiltonian in the emergent honeycomb basis quantitatively maps these bands onto an extended Kane--Mele model. An out-of-plane electric field drives a transition to a trivial phase by enhancing the Rashba coupling $\lambda_R$ relative to the intrinsic Kane--Mele coupling $\lambda_{\rm SO}$. The same honeycomb reconstruction and Kane--Mele mechanism are verified in representative additional triangular-lattice bilayers, establishing stacking reconstruction as a general, geometry-controlled route to electrically tunable moir\'{e} quantum spin Hall materials.
Linear-in-temperature resistivity is a hallmark for strange metallic transport, and appears universally in many strongly correlated electron systems. However, the focus on the longitudinal channel often overshadows the profound microscopic insights contained within the transverse response. Here, we utilize numerically exact determinantal quantum Monte Carlo simulations of the doped Hubbard model in a magnetic field to calculate longitudinal and transverse transport. We demonstrate that while the resistivity is robustly $T$-linear across parameter sets, the Hall response is highly sensitive to particle-hole asymmetry, Fermi surface topology, and many-body correlation effects. Specifically, the combination of these effects determine a crossover scale in which the system becomes quantum-coherent, and is reflected in the Hall conductivity. Our results demonstrate that while the $T$-linearity in resistivity appears universal, the Hall response reveals a crossover from semi-classical to quantum-coherent transport otherwise masked in the longitudinal channel.
NbTe$_4$ undergoes multiple charge density wave transitions that have attracted great interest in this material for decades. Previous work has shown that the crystal obtains the space group P4/ncc (130) at temperatures below 50K which allows for the existence of eightfold degenerate double Dirac points in the band structure. We provide insights into the electronic structure of this material through density functional theory (DFT) calculations, and a rotation study of de Haas - van Alphen (dHvA) oscillations in the magnetic torque. We find that NbTe$_4$ exhibits magnetic breakdown orbits between electron and hole pockets.
We report on the bulk multiband superconductivity and charge density wave (CDW) in HfxZr1-xTe3 single crystals. The parent compound ZrTe3 is a layered van der Waals material that undergoes a CDW transition near 63 K and exhibits only filamentary superconductivity below 2.0 K. Upon the introduction of a small amount of Hf (x = 0.02), the CDW transition temperature is reduced to TCDW ~ 53 K, while a robust bulk superconducting state emerges at Tc ~ 3.3 K, underscoring a subtle competition between CDW order and superconductivity in this quasi-one-dimensional system. Electrical resistivity, magnetic susceptibility, Hall effect, Seebeck coefficient, and specific heat measurements consistently confirm the bulk nature of the superconducting phase. The temperature dependence of the upper critical field Hc2(T) deviates markedly from single-band behavior, and it is well described by a two-band model, consistent with multiband superconductivity. Analysis of the Hall effect, and thermoelectric behavior reveal pronounced electronic anisotropy, with enhanced effective carrier masses, indicating that the subtle structural modification introduced by Hf substitutions affects the Fermi surface topology, as well as electronic correlations. Measurements of electrical resistivity in hydrostatic pressures up to ~ 2 GPa reveal that pressure drives TCDW to higher temperatures while suppressing Tc. These findings show that Hf doping can be used to fine-tune the balance between the CDW instability and superconductivity, possibly by means of chemical pressure effects, stabilizing a multiband superconducting state in Hf-doped ZrTe3.
Topological quantum materials have emerged as a frontier in condensed matter physics, with electronic states governed by symmetry and lattice geometry. Among the various lattices, kagome, chiral, and square-net lattices represent distinct structural motifs where topology is intrinsically encoded. These systems exhibit diverse quantum phenomena. This review highlights the roles of lattice geometry, symmetry, spin–orbit coupling, single crystal synthesis strategies, current challenges and future directions of such topological materials.
Multiband superconductors with structural anisotropy offer a fertile ground for exploring unconventional quantum states, yet disentangling their directional pairing characteristics remains a formidable challenge. Here, we present a comprehensive thermodynamic and spectroscopic study of the tetragonal intermetallic superconductor $\text{V}_2\text{Ga}_5$ ($T_{\rm c} \approx 3.5$~K), combining first-principles electronic structure calculations with highly sensitive AC calorimetry and directional low-temperature scanning tunneling spectroscopy. By constructing a self-consistent, anisotropic multiband singlet $s$-wave pairing model within the fully symmetric $A_{1g}$ representation, we successfully reconcile the experimental specific heat and upper critical field anomalies. Crucially, we reveal that the apparent reversal of bulk gap hierarchies in directional tunneling experiments is a direct consequence of band-selective tunneling. This effect is governed by an elegant interplay between localized Fermi velocity 'hot spots' and specific Fermi surface topologies, rather than raw thermodynamic gap magnitudes alone. Our findings provide a clear microscopic picture of direction-dependent, band-selective tunneling in a highly uniaxial anisotropic superconductor, demonstrating how orientation-dependent transport constraints shape the observable signatures of multiband quantum condensates.
We present a systematic analysis of the behavior of thin films of Cd$_3$As$_2$ under different strain profiles and in magnetic fields. In each case, we construct effective $k \cdot p$ models by considering the reduction of symmetry and all constraints imposed by the remaining symmetries. Our analysis naturally describes both in-plane biaxial and uniaxial strain. Biaxial strain is expected to preserve in-plane $C_4$ rotational symmetry while breaking inversion, allowing for a description in terms of the $4mm$ point group. Uniaxial strain, on the other hand, breaks $C_4$ symmetry. For this case, we consider two scenarios: one preserving inversion, described by the $mmm$ group, and one breaking it, leading to $2mm$ symmetry. After deriving the models, we examine the effects of out-of-plane magnetic fields, identifying two possible microscopic mechanisms that can account for the experimental results reported in Ahadi et al. (2025). Importantly, our analysis proposes a new method for differentiating between them. By incorporating the effects of multiple subbands along the confinement direction, we show that the opening of a gap in the lowest Landau level requires either reducing the symmetry down to $2mm$, breaking both inversion and $C_4$ rotations, or a topological transition of the band structure due to strain-induced band renormalization. Furthermore, we demonstrate that a two-dimensional Dirac semimetal phase can be induced by sufficiently large in-plane magnetic fields. This phase is highly sensitive to different strain profiles, with band touchings occurring when the field is applied perpendicular to preserved mirror planes, serving as a powerful probe of the material's strain profile.
Topological insulator nanowires provide a tunable platform for studying the interplay between disorder, quantum interference, and symmetry-protected transport. Here we investigate quantum transport in disordered topological insulator nanowires threaded by an axial magnetic flux. By computing the conductance as a function of wire length, magnetic flux, chemical potential, and disorder strength, we extract the localization length to characterize the flux-driven delocalization transition near half-integer flux quanta. We find that the localization length diverges with a robust critical exponent $\nu=2$, independent of the chemical potential and disorder strength considered here. This exponent differs from that of the integer quantum Hall transition, pointing to distinct scaling behavior. Near integer flux quanta, we further find that the conductance evolves from a weak-localization dip at low chemical potential to a weak anti-localization peak at higher chemical potential, which splits and is eventually suppressed as the system crosses over to the strongly localized regime.
Metal-organic frameworks (MOFs) are promising porous materials for applications such as gas storage and separation, where heat transport can critically affect device performance. However, reliable computational prediction of their thermal conductivities remains challenging. In particular, equilibrium molecular-dynamics-based Green-Kubo (GK) simulations, as the most widely used approach, are severely affected by statistical noise. Moreover, they rely on multiple ambiguous, user-defined parameters, which hinder transferability and automation. Here, we demonstrate for metal-organic frameworks that cepstral analysis in combination with GK simulations provides a robust route to massively mitigate these problems, while simultaneously reducing the required sampling times. This is shown for three prototypical frameworks, MOF-5, HKUST-1, and ZIF-8, employing machine-learned moment tensor potentials trained on DFT reference data. In contrast to conventional, direct GK analysis, which shows erratic convergence and strong sensitivity to ad hoc choices of parameters, the cepstral approach yields stable results across a wide range of correlation lengths and achieves convergence within about 1-2 ns of total sampling time. This establishes cepstral analysis base Green-Kubo simulations combined with machine-learned potentials as an efficient, reproducible and automation-ready framework for near ab initio accuracy prediction of thermal transport in MOFs and other complex low-thermal-conductivity materials.
An important requirement for the integration of ferroelectric thin films into devices is deterministic control of the polarization state in films of only a few unit cells in thickness. Here, we utilize the charged atomic planes of (001)-oriented SmNiO$_3$ (SNO) buffer layers as a polarizing template to stabilize the polarization in ferroelectric BaTiO$_3$ (BTO) model system thin films. We show that an upwards (downwards) oriented polarization is achieved by selection of the [SmO]$^+$ ([NiO$_2$]$^-$) buffer termination. Most importantly, the charged atomic planes of SNO suppress the depolarizing-field-induced critical thickness in BTO, and we record the emergence of a net polarization in our BTO films from the first unit cell deposited. Our experiments, guided by density-functional-theory (DFT) calculations, further highlight the impact of charged defects on the polarizing effectiveness of the SNO buffer. Specifically, oxygen vacancies counteract the polarizing field of the negatively charged, [NiO$_2$]$^-$-terminated surface of the SNO buffer. Our findings provide important insights into the interplay of defect chemistry and polarizing interfaces to stabilize ferroelectric polarization down to the single-unit-cell limit.
We present a temperature-modulated de Haas-van Alphen measurement technique that allows selective addressing of quantum oscillations with different effective masses $m^{\ast}$ using a non-monotonic amplitude evolution with temperature and magnetic field, governed by the temperature derivative of the Lifshitz-Kosevich factor. The technique relies on harmonic modulation of the sample temperature and phase-sensitive detection of quantum oscillations in the voltage induced in a pick-up coil. We use a set of frequencies with strong Zeeman-driven harmonic content in the compensated topological semimetal MoSi$_{2}$ as a natural linear mass comb ranging from 1$m^{\ast}$ to 13$m^{\ast}$ to demonstrate the tunability of the mass-dependent quantum oscillation amplitudes experimentally. The technique allows to reliably isolate weak contributions of heavy orbits that are inaccessible in conventional de Haas-van Alphen frequency spectra because their frequency peaks overlap with much stronger frequency peaks of lighter orbits.
Intrinsically chiral metal surfaces, where handedness arises from the asymmetric step-kink-terrace topology of high-Miller-index planes, are model systems for enantiospecific catalysis, sensing, and spintronics. Yet, no consistent method exists to classify their handedness directly from experimental observables. We report a dual-domain machine learning framework that decodes crystallographic surface chirality from two independent image representations: atomic structure models in real space and simulated momentum-resolved photoemission maps of the Fermi surface projections in reciprocal space. ResNet18, a deep convolutional neural network, fine-tuned on a database of labeled images achieves ~73% classification accuracy on atomic models and ~99% on Fermi surface projections. We show that the latter transfers directly to synchrotron-acquired experimental images after fine-tuning on just two labeled frames. We identify a working correspondence between the two representations: just as the kink site geometry fixes the orientation of crystallographic planes in real space, the surface normal position in a momentum-resolved photoemission map anchors the orientation of the Fermi surface polygons in reciprocal space. It is precisely this relative orientation that encodes handedness into the map topology with high accuracy. The pronounced difference in accuracy shows that handedness is more readily recovered from the momentum-space electronic pattern than from the local atomic geometry of the kinked surface. This finding has direct implications for the disorder resilience of geometric chiral-induced spin selectivity (CISS) at realistic metal surfaces.
Nonvolatile gate-driven switching of quantum anomalous Hall (QAH) states in graphene moir\'e systems provides a promising route toward topological electronics based on chiral edge states. However, deliberate use of this switching mechanism requires control over both the magnetic properties and metastability of QAH states. While previous demonstrations mostly relied on the intrinsic magnetic energy landscape of moir\'e devices, here we show that this landscape can be engineered through proximity coupling to WSe2. We find that proximitizing twisted monolayer-bilayer graphene by WSe2 reshapes the magnetization reversals responsible for nonvolatile electrical switching of QAH states. We attribute this effect to the proximity-induced spin-orbit coupling (SOC), which can lock spin and valley and modify the magnetization of the competing states involved in switching compared with non-proximitized graphene systems. Our findings establish proximity-induced SOC as a new way to engineer magnetic properties and switchable magnetic states in graphene-based systems. We further demonstrate that strong magnetic metastability in tMBG allows the magnetic states to be gate-tuned between QAH and metallic regimes, and between QAH states with Chern numbers |C| = 2 and 1 without resetting the magnetic state. This functionality points toward new device architectures based on QAH chiral edge states.
arXiv:2505.23289v2 Announce Type: replace-cross Abstract: Topologically Associating Chromatin Domains are spatially distinct chromatin regions that regulate transcription by segregating active and inactive genomic elements. Empirical studies show that their formation correlates with local patterns of epigenetic markers, yet the precise mechanisms linking 1D epigenetic landscapes to 3D chromatin folding remain unclear. Recent models represent chromatin as a spin system, where nucleosomes are treated as discrete-state variables coupled by interaction strengths derived from genomic and epigenetic data. Classical samplers struggle with these models due to high frustration and dense couplings. Here, we present a quantum annealing (QA) approach to efficiently sample chromatin states, embedding an epigenetic Ising model into the topology of D-Wave quantum processors. Rather than reconstructing exact TAD size distributions or insulation scores, our method reproduces statistical features, such as mean marker incidences and intra-/inter-nucleosome correlations, while generating configurations that exhibit TAD-like structural motifs. These results demonstrate QA as an alternative to explore the chromatin architecture and provide a foundation in epigenetic modeling.
Author(s): Rujiang Li, Wencai Wang, Xiangyu Kong, Ce Shang, Yongtao Jia, Gui-Geng Liu, Huibin Tao, Ying Liu, and Baile Zhang
Topological edge states typically arise at the boundaries of topologically nontrivial structures or at interfaces between regions with different topological invariants. When topological systems are extended into the nonlinear regime, linear topological edge states bifurcate into nonlinear counterpar…
[Phys. Rev. B 113, 214310] Published Thu Jun 11, 2026
A new moir\'e material platform was recently proposed based on twisting two-dimensional atomic monolayers whose low-energy states lie at the three M-points of the Brillouin Zone. Continuum and ab initio modeling suggest that electrons in the conduction bands of these materials realize three-valley Hubbard models with valley-selective, quasi-one-dimensional hopping. Remarkably, the onsite Hubbard repulsion is almost $U(6)$-symmetric without fine-tuning. Here, we show that this class of systems naturally admits sign-free determinantal Quantum Monte Carlo simulations at a filling of three electrons per moir\'e unit cell. We use these to explore the phase diagram for interactions of various strengths and $U(6)$-breaking anisotropies. We show that for near-isotropic interactions as relevant to, e.g., AA-stacked twisted SnSe$_2$, the system exhibits an extended intermediate-coupling regime in which local-moment formation and itinerancy compete, and the crossover to a putative low-temperature ordered state can be understood in terms of fluctuating $U(6)$ local moments. We argue that many of these features persist beyond the idealized sign-problem-free limit.
We study the quantum critical point between the fermionic $\nu=8$ quantum Hall state and the bosonic $\nu=2$ quantum Hall state of Cooper pairs. Our study is motivated by the composite fermion construction for the daughter states of even-denominator fractional quantum Hall states and the experimentally observed transition between the daughter and the Jain states at the same filling. We show that this transition is equivalent to the transition between a neutral invertible $E_8$ state and a topologically trivial state. These transitions can be described in a partonic framework as a cascade of mass changes of four neutral Dirac fermions coupled to multiple Abelian Chern--Simons $U(1)$ gauge fields. In the absence of fine-tuning, the transition is split into a series of at least eight distinct transitions, with at least seven distinct intermediate topologically ordered phases that host neutral anyons.
Symmetry-protected topological phases have attracted significant interest at the fundamental level and as a potential platform for quantum information processing, owing to their protected edge states and resilience to perturbations. Applying these features for practical and efficient quantum computation is highly desirable, but remains an open challenge. Here, we demonstrate the partitioning into multiple independent Haldane phase subsystems of a single spin-1/2 ladder system and propose this as a scalable architecture for gate-based quantum computation, which takes advantage of the symmetry-protected topological order. We encode qubits in the two topological states of the $S^{z}=0$ sector of each subsystem. Finite-size effects, typically viewed as detrimental, instead provide a controllable energy splitting that enables single-qubit rotations using only local magnetic fields. An Ising-type interaction between neighboring subsystem edges generates entangling gates, enabling universal quantum computation driven by two control parameters that are easily accessible experimentally. Our results demonstrate how symmetry-protected topological phases can be directly harnessed for circuit-model quantum computation in realistic systems.
Two-dimensional ferroic materials exhibit rich and intriguing physical phenomena, but their response properties generally depend sensitively on thickness, requiring precise layer-number control and thereby limiting practical applications. Here, we propose a general strategy for realizing thickness-independent quantum geometric responses through symmetry engineering induced by interlayer antiferroic coupling. Using spatial-dependent symmetry analysis, we show that thickness-independent behavior emerges when the symmetry breaking required for a given response is generated by interlayer antiferromagnetic (AFM) or antiferroelectric (AFE) coupling, without invoking topological mechanisms. Our first-principles calculations predict that multilayer MnS in the G-type AFM configuration exhibits a surface-dominated anomalous Hall effect, whose thickness-independent behavior can be significantly influenced by the stacking order. We further propose design principles for achieving thickness-independent anomalous and nonlinear Hall effects driven by interlayer AFE coupling, and suggest potential applications in distinguishing magnetic structures. Our findings open a new route towards robust functional devices based on antiferroic materials.
The parent compound FeTe hosts a complex magnetic landscape that is highly susceptible to lattice distortions. Although theoretical models have predicted a bicollinear to dimer antiferromagnetic (AFM) phase transition under tensile strain, its experimental realization and deterministic control has remained elusive owing to severe magnetic frustration. Here, combining high-resolution scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we demonstrate the selective stabilization of bicollinear and dimer AFM orders in few-layer FeTe films via local uniaxial strain engineering. By mapping the strain fields near dislocation areas in FeTe films and FeTe/FeSe heterostructures, we establish a direct correspondence between specific strain components and the resulting magnetic ground states. We find that uniaxial compression along the Fe-Fe next-nearest-neighbor direction stabilizes the bicollinear AFM order, with the stripe orientation aligning parallel to the compression axis. Crucially, we report the experimental realization of the long-range dimer AFM order, which emerges under anisotropic strain along the Fe-Fe nearest-neighbor direction. This phase manifests as a distinct $\sqrt{2} \times \sqrt{2}$ electronic reconstruction and shares a common Neel temperature with the bicollinear phase. Our findings reveal that anisotropic strain effectively lifts the magnetic degeneracy among competing states. This work provides a robust strategy for the manipulation of elusive magnetic orders and offers insights into the interplay between lattice, spin, and electronic degrees of freedom in iron-based superconductors.
Through the study of the Rep($D_8$) non-invertible symmetry, we show how non-invertible symmetries manifest in dynamics. Results are presented for dynamics generated by Hamiltonians as well as Floquet unitaries. For both examples, the role of the non-invertible symmetry is studied through the appearance of non-invertible symmetry protected edge modes. In addition, the role of the non-invertible symmetry for the Hamiltonian is studied through eigenstate order. In particular, by considering the effect of symmetry preserving disorder, the non-invertible symmetry is shown to give rise to degeneracies in the spectra of the Hamiltonian that can only be completely lifted at orders of perturbation that scale with system size. The eigenstates of disordered Hamiltonians, whose ground state correspond to non-trivial symmetry protected topological (SPT) states, are shown to have either trivial or non-trivial SPT order that are detected as non-zero expectation value of string order-parameters. In contrast, non-trivial SPT order is absent in the eigenstates of trivial SPT Hamiltonians with disorder. The interface between two different SPT phases host edge modes whose dynamics is studied numerically and analytically. The edge mode is shown to oscillate at frequencies related to different effective chain lengths that are weighted by the temperature, becoming an exact zero mode in the limit of zero temperature. A Floquet model with the non-invertible symmetry is constructed whose edge mode is shown to exhibit period-doubled dynamics at low effective-temperatures. The zero and period-doubled edge modes differ from those in conventional SPTs by being symmetric under the invertible symmetry, while being charged under the non-invertible symmetry.
Ferroelectric AlScN is promising for CMOS-compatible non-volatile memory, but thickness scaling is limited by leakage, premature breakdown, and defect-mediated failure. Here we show that compositional grading within a continuous wurtzite AlN-AlScN lattice mitigates these limitations by distributing structural and polarization discontinuities across the film thickness, reducing defect formation and local field concentration. In a 20 nm graded heterostructure, monotonic Sc incorporation and AlN-rich boundaries produce reversible ferroelectric switching, an as-grown metal-polar state, a 21% higher breakdown field, 10% enhanced remanent polarization, and 40x higher resistivity relative to homogeneous AlScN. Time-domain PUND measurements reveal strongly suppressed post-switching leakage, consistent with reduced defect-assisted and polarization-coupled conduction. This improved dielectric robustness enables ferroelectric functionality in 5 nm graded stacks containing only a 2 nm $\mathrm{Al}_{0.64}\mathrm{Sc}_{0.36}\mathrm{N}$ region, with measurable switching near 1 V. These results establish compositional grading as a defect- and field-management strategy for scalable ultrathin wurtzite ferroelectrics.
Machine learning and computational inference, coupled with experimental data, promise to significantly accelerate our rate of learning in most scientific disciplines. In this study, we develop tools that connect microscopic observations to macroscopic device behaviour, a capability that is essential for accelerating the design of durable energy materials. To this end, we introduce a novel approach that integrates photoluminescence imaging with drift diffusion simulations to understand operation and degradation in fully fabricated perovskite solar cells. By employing Bayesian inference, we generate "inferred maps" of parameters that govern recombination processes present in devices. We track these parameter maps while the devices are aged (70 {\deg}C, full spectrum sunlight) to analyse their temporal evolution during degradation. Notably, our approach allows us to distinguish between degradation occurring at the hole or electron transporting layer interface, or within the bulk. Our analysis reveals pronounced spatially non-uniform degradation, with significant macroscopic heterogeneity observed in the optoelectronic parameter maps. We pinpoint the greatest degradation observed in specific regions to stem from the perovskite/transport layer interfaces. Finally, we demonstrate that an amino-silane molecular passivation treatment suppresses this degradation, highlighting its specific role in enhancing device stability. Our approach offers valuable insights for future device fabrication and is a clear exemplification of how advanced Bayesian inference can significantly increase the value of experimental data.
Advanced Materials, EarlyView.
Photoelectrochemical (PEC) cells are a compelling route to solar-driven chemical energy storage and feedstock synthesis, yet their deployment is hindered by coupled losses spanning light absorption, carrier transport, interfacial charge transfer, and semiconductor-electrolyte matching. Existing models address these losses in an architecture-specific manner and fall short of quantitative experimental diagnosis or actionable design guidance. Here, we introduce a unified loss-analysis framework applicable to both built-in junction (BIJ) and semiconductor-electrolyte junction (SEJ) photoelectrodes within a consistent set of physically meaningful parameters. The framework delivers current-voltage curves and efficiency metrics under ideal and real conditions, constructing efficiency maps to delineate theoretical limits and material-selection windows. Critically, by fitting experimental current-voltage data, it enables quantitative energy-loss decomposition into thermodynamic, optical, recombination, and interfacial contributions, pinpointing performance bottlenecks in real devices and mapping them directly onto optimization strategies such as co-catalyst integration or nanostructuring. Energy flows are visualized through Sankey diagrams, providing an intuitive picture of how incident solar energy is absorbed, dissipated, or converted into chemical output. Validated against state-of-the-art literature results spanning solar water splitting, CO2 reduction, NH3 synthesis, and solar redox flow batteries, the framework further enables systematic comparison of photovoltaic-grade absorbers (e.g., Si, perovskites) with intermediate-bandgap semiconductors (e.g., hematite, BiVO4), identifying key factors limiting each material class. Together, these capabilities support a paradigm shift from empirical optimization to mechanism-informed rational design of high-efficiency PEC energy-conversion systems.
A key property of a global symmetry's anomaly is its order: the smallest integer $n$ for which the diagonal symmetry of the $n$-copy system is anomaly-free. While many familiar lattice anomalies have finite order, perturbative anomalies in the continuum$-$those captured by Feynman diagrams$-$have infinite order. In this paper, we show that the Onsager symmetry, a lattice realization of the chiral symmetry of a 1+1d massless Dirac fermion, has an order-two anomaly. However, imposing lattice CPT symmetry enhances this anomaly from order two to infinite order, yielding a lattice chiral symmetry structure that more faithfully matches the continuum chiral anomaly. We also discuss the corresponding 2+1d symmetry-protected topological phases for these infinite-order lattice anomalies.
Global water stress has emerged as a critical challenge, driving the search for advanced membrane materials that enable efficient, selective water filtration and transport. In this context, two-dimensional nanoporous membranes provide an ideal platform to elucidate how atomic-scale structure and electronic polarization govern water flow under extreme confinement. In this study, we employ multiscale simulations to investigate the effect of water flow through nanopores in graphene and hexagonal boron nitride (hBN) membranes. Our results reveal significantly higher water flow in hBN membranes than in graphene. This enhanced flow is attributed to the asymmetry of the hBN pores, which induces an electric dipole moment, as confirmed by quantum-mechanical (QM) calculations. Classical molecular dynamics simulations further demonstrate that water molecules exhibit a random distribution with no preferential orientation near the graphene pores, whereas hBN induces strong structuring. Furthermore, hybrid quantum mechanics/molecular mechanics (QM/MM) simulations indicate that the dipole moment of the hBN pore increases in the presence of water, as evidenced by the average charge distribution. Conversely, the symmetric nature of graphene pores results in non-polar characteristics, as verified by both QM/MM and QM calculations. These findings provide valuable insights into the distinct water-transport properties when flowing through graphene and hBN nanopores, with potential implications for designing advanced nanofiltration membranes.
The development of batteries with high energy density, short charging times and use of sustainable materials is critical for decarbonization. Magnesium (Mg)-based anodes for lithium (Li) metal batteries promote homogeneous Li plating, thereby avoiding the formation of Li dendrites that cause short circuits and battery failure. However, microstructural modifications induced by Li-alloying and their influence on battery operation remain elusive. Here, we unveil the previously unknown formation of an ordered B2 phase, which creates a conditional spinodal decomposition with the \b{eta}-body-centered cubic phase. Chemical fluctuations characteristic of spinodal decomposition give rise to uniformly dispersed Li-rich \b{eta}-BCC and Li-poor B2 continuous interconnected phases, with the former providing a fast diffusion pathway for Li diffusion towards the anode, hence decreasing the propensity for dendrite formation at elevated current density. This is achieved using Earth-abundant and inexpensive Mg.
Accelerated ageing using elevated temperatures and illumination is one of the most common methods to rapidly study the stability of novel semiconductor materials. However, as the pace of materials discovery continues to accelerate, even faster stability evaluations are needed. A physics-informed time-series forecasting algorithm designed to predict the long-term photoluminescence stability of metal halide perovskites is presented. A diverse experimental dataset of 167 metal halide perovskites is collected, including different crystallinities and compositions. These are stressed using heat and light, while the photoluminescence (PL) is monitored. The 86k collected PL spectra are featurized using a physics-informed model, and a hybrid CNN-LSTM model is trained to forecast the PL intensity during degradation of samples unseen during model training. Notably, the approach generalizes across the material groups and outperforms baseline benchmarks. Furthermore, the physics-based featurization ensures explainability, enabling analysis to identify critical stability descriptors for given predictions. It is expected that this approach will be adapted to other types of time-series data and enables a pathway to significantly reduce experimental testing times.
We derive semiclassical equations of motion for general composite bound states in insulators and semiconductors, covering excitations such as excitons and trions. For neutral composites we find that a uniform external electric field does not couple to a Berry curvature term, contrary to the naive expectation from single-electron dynamics. Instead, a distinct quantum geometric quantity appears generically in the equations of motion. This quantity is the difference between inequivalent Berry connections that can be defined for the composite, generalising the concept of the quantum geometric dipole previously studied for excitons. In the case of charged composites such as trions, we find an additional Berry curvature contribution to the equations of motion. As we demonstrate, however, there is an infinite family of inequivalent composite Berry curvatures, and so care must be taken to make the correct choice that describes the physical dynamics. We explain how this choice should be made dependent on the definition of a spatial centre for the composite. We end by discussing composite dynamics that have no single-electron counterpart. We find that trions in magic-angle twisted bilayer graphene undergo a transverse drift under an applied electric field and that this is driven not only by the Berry curvature contribution but also by the quantum geometric dipole. The interplay of these two geometric contributions further imprints itself on the trion's internal dynamics, causing its dipole moment to oscillate in time.
We study the interference of critical dynamics associated with zero modes (ICDZM) in the generalized Creutz ladders using closed quench paths that pass through two critical points successively. By reading out the final zero-mode transfer probability, we find rich ICDZM interference patterns dependent on the quench path. In particular, when the closed path links two topologically nontrivial phases, the ICDZM pattern may either vanish or exhibit period doubling. Within the framework of WKB analysis, this phenomenon is well clarified by the interference phase accumulated in the quench procedure. We also demonstrate that the zero-mode transfer probability can be detected by the deviation of the boundary particle number from its initial fractional value, which arises from the blending of bulk modes in the critical dynamics. As an edge defect, the zero-mode transfer probability captures both the ICDZM oscillation and the known anomalous defect production in a non-closed quench path. These results identify ICDZM and the corresponding edge defect as probes for critical dynamics associated with topological zero modes.
Conductor-on-round-tube (CORT) cables are a potential solution for carrying AC power in a small cross-section. Due to the geometry of the cable and the helical arrangement of the coated conductors (CC), the current follows a non-trivial pattern inside each CC. For instance, for the case of a single-layer cable, the current flow is mostly axial along the outer face of the CCs and mostly azimuthal along their inner face. Such a current distribution, known as the Garber current pattern, affects the transport AC losses. In numerical models, commonly adopted simplifications are either based on straight conductors or infinitely thin CCs. Such approaches neglect the Garber current pattern and thus misrepresent both the detailed current flow within the CC and the resulting 3D distribution of the fields. In this work, the detailed 3D current distribution in the CCs is investigated in a one-layer CORT cable, as a function of the cable geometrical parameters such as the conductor thickness, the pitch angle, and the gap between adjacent CCs. In particular, the impact of the Garber current pattern is studied on the two largest contributions to the AC losses, namely the surface losses (associated with the penetration of the component of the magnetic field parallel to the wide faces of the superconducting layer) and the edge losses (associated with the penetration of the perpendicular component of the magnetic field occurring in the vicinity of the gaps between the CCs). The detailed distribution of the currents in the CCs is examined and its relationship with the different AC loss mechanisms is established. This study is carried out by means of an effective 2D model that uses a system of coordinates conforming with the helical structure of the cable.
Topological quantum computation relies on braiding non-Abelian anyons, but requires the underlying topological order to survive imperfect state preparation and environmental noise. We show that the instability of topological order to wavefunction deformations and to decoherence, with the latter probed by syndrome distributions, are generically captured by stat-mech models whose symmetries naturally expose the corrupting anyonic excitations. As an example, we combine this framework with Monte-Carlo simulations to resolve the stability of $D_4$ topological order under deformations and quantum channels that proliferate multiple non-Abelian anyon species that individually are unable to condense. We show that beyond a finite threshold, proliferation of two non-Abelian anyon species parasitically condenses a shared Abelian-anyon fusion outcome, destroying the topological order. Our symmetry-based approach sharply differentiates the resulting trivial phase from that obtained by condensing all Abelian charges; in other words, the trivial phase "remembers" which anyons condensed. This framework provides a first step into identifying the relevant symmetry for optimal decoders, conditioned on syndrome measurements, of non-Abelian topological order.
`Solvable' circuits, such as dual unitaries and its generalisations, have arisen as paradigmatic examples of tractable chaotic non-equilibrium dynamics, both in classical and quantum systems. However, while increasingly more complicated sufficient conditions have been proposed, a systematic theory classifying and understanding general features of solvable circuits is missing. We develop such a theory by introducing influence-solvable circuits, a class of $(1+1)D$ circuits whose influence matrix, which represents the `bath' generated by its own evolution, is given by a uniform MPS with finite bond-dimension $\chi$. This property allows for efficient computation of subsystem dynamics and essentially contains all known examples of solvable circuits. We derive a set of necessary and sufficient local conditions by using a version of the fundamental theorem of MPS for open boundary conditions. Next we apply our theory to brickwork circuits with $\chi=1$ influence-solvability and perform a systematic classification of classical brickwork circuits with local dimension up to $d=3$ and quantum brickwork circuits with $d=2$. Our search reveals new solvable circuits that are not captured by known solvability conditions.
Yang-Mills theories at $\theta$ and $\theta+2\pi$ are unitarily equivalent, but their $2\pi$ periodicity has a nontrivial realization. Recent developments in generalized global symmetries show that confinement vacua at $\theta=0$ and $2\pi$ should belong to different symmetry-protected topological (SPT) states with the $1$-form center symmetry. For its examination, we measure the Wilson-'t Hooft loop operators at $\theta=2\pi$ for the $SU(2)$ Wilson lattice gauge action and discuss their long-distance behaviors. This requires us to identify the gauge topological charge in the presence of defects, and we employ the $1$-form covariant DBW2 gradient flow to smear lattice gauge fields. We then obtain numerical evidence consistent with dyon condensation at $\theta=2\pi$, rather than monopole condensation, as theoretically predicted.
Given a quantum critical wavefunction in any dimension, we propose a reconstructed Hamiltonian, analogous to the ones previously found for 1+1d CFT and for 2+1d bosonic liquid topologically-ordered states. We test numerically that, for known regularized approximate CFT groundstates (on the icosahedron and the fuzzy sphere), (1) they are close to the groundstate of their reconstructed Hamiltonian, and (2) the spectrum of their reconstructed Hamiltonian on the unit sphere has CFT properties (integer spacing of descendants) and matches known low-lying energies. We show that this provides an automated method to improve the finite-size effects in a fixed Hilbert space.
Author(s): Ze Long Liu and Pier Francesco Monni
We present the first computation of the complete two-loop, fully differential soft function describing the production of a heavy-quark pair in association with a color-singlet system at hadron colliders. This result constitutes one of the most complex soft functions known to date and it is obtained …
[Phys. Rev. Lett. 136, 231902] Published Wed Jun 10, 2026
ZX calculus provides a graphical formalism for reasoning about quantum processes, built from two interacting Frobenius algebras associated with the Z and X bases of a qubit. While it has found widespread application in quantum information and computing, its relationship to quantum field theory has only recently begun to be explored. In this work, we further develop this connection by providing a generalization of ZX calculus to two-dimensional Yang Mills theory with a compact gauge group. The key observation is that both frameworks can be organized around the Hopf Frobenius algebraic structure associated with a group algebra, which can in turn be described by the diagrammatics of two dimensional topological quantum field theory. Given the well known relationship between gauge theory and gravity in two and three dimensions, our work paves the way for applications of ZX to low dimensional gravity.
Accurate surface thermochemistry requires balanced error cancellation between extended slabs and molecular reference states. This balance can fail whenever the electronic-structure error is not transferable across the chemically distinct species entering a thermodynamic cycle. Here we examine this problem in single-determinant fixed-node diffusion Monte Carlo (SD-FNDMC) for oxygenated ORR intermediates on Pt(111). Gas-phase thermochemistry is used to diagnose the reference-state imbalance, and a hybrid cycle is introduced to separate slab-adsorbate binding from molecular formation. The hybrid cycle keeps the surface binding term at the SD-FNDMC level, where cancellation is expected to be most favorable, and replaces the molecular formation contribution with a benchmark coupled cluster reference. For Pt(111), the resulting correction is small for O and OH but larger for OOH, while the geometry-matched refinement gives only a secondary correction. Applying the same cycle to HCO and COH on Cu(111) gives corrections of opposite sign, showing that the bias is controlled primarily by the electronic structure of the molecular reference rather than by adsorbate geometry alone. This decomposition identifies molecular reference imbalance as a separable source of error in SD-FNDMC surface thermochemistry and reduces the corresponding bias without modifying the SD-FNDMC slab-binding contribution.
Directional solidification of bubbly liquids plays a critical role in shaping the microstructure and properties of many materials, yet the fluid dynamics governing bubble behavior during solidification remain poorly understood. Using cryo-confocal microscopy and particle image velocimetry, we quantify fluid flows around bubbles during solidification of water containing surfactants and tracers. Our results reveal that volumetric expansion dominates fluid motion, with velocities scaling linearly with the solidification rate (1-20$~\mu m/s$), while Marangoni flows-hypothesized to play a key role-are negligible ($ 5~\mu m/s$) under our experimental conditions. Diffusiophoresis and thermophoresis also contribute minimally. These findings challenge existing theoretical models and provide a framework for controlling bubble distribution in solidified materials
Adapting machine-learned interatomic potential (MLIP) foundation models to specialised tasks through fine-tuning is an increasingly important practice, yet systematic guidance on when and how to fine-tune is currently limited. We evaluate seven fine-tuning strategies -- naive full-parameter updates, two layer-freezing variants, Low-Rank Adaptation (LoRA), multihead replay, pseudolabelled replay, and replay combined with LoRA -- across five chemically diverse benchmarks (aqueous NaCl, ice polymorphs, S$_\mathrm{N}$2 reactions, SPICE biomolecules, and lithium electrolytes), three generations of foundation models, and training sets spanning five orders of magnitude. To support this evaluation we implement three capabilities in the MACE codebase: LoRA adapted for equivariant message-passing architectures, including both scalar and equivariant linear layers; pseudolabelled replay, which decouples the replay data source from the original pretraining corpus; and model-aware atomic reference energy (E0) reestimation for fine-tuning workflows. We find that foundation model quality, correct E0 initialisation, and well-chosen hyperparameters are prerequisites whose impact routinely exceeds that of the fine-tuning strategy itself. Once these prerequisites are met, most strategies achieve strong target-task accuracy, consistently surpassing models trained from scratch. The practical distinction depends on deployment scope: naive fine-tuning offers the best convergence for single-system applications, while multihead replay -- with either original or pseudolabelled data -- is the only approach tested that consistently preserves out-of-distribution robustness, maintaining both pretraining-distribution accuracy for broader deployment and many-body short-range repulsion.
We study the controllability of a system of qubits under global control, where control pulses act identically on all qubits. Specifically, we consider a collection of qubits identically coupled to a single bosonic mode, or harmonic oscillator, via the Jaynes-Cummings interaction. This collective coupling, known as the Tavis-Cummings (TC) interaction, has been realized in several quantum computing platforms, including superconducting and atomic qubit systems. Although the qubits do not interact directly with one another, they can become entangled through their common coupling to the bosonic mode. We characterize the group of unitaries that can be implemented on the joint Hilbert space of the qubits and bosonic mode using the TC interaction together with a global $z$ field $J_z$, corresponding to identical z rotations on all qubits. We show that for n2 qubits the set of realizable unitaries is restricted by an "accidental" symmetry of the TC Hamiltonian, distinct from its "standard" U(1) and permutational symmetries. On the other hand, we find that the Hamiltonian $J_z^2$ breaks this accidental symmetry and, together with the TC interaction and $J_z$, achieves semi-universality: it allows the implementation of arbitrary unitaries that respect permutational and U(1) symmetry, up to certain constraints on the center of the group. In a companion paper, we further analyze this remarkable accidental symmetry and show that it can be understood through Schwinger's bosonic model of angular momentum.