Statistical Mechanics
From Laplacian-to-Adjacency Matrix for Continuous Spins on Graphs
Nikita Titov and Andrea Trombettoni
The study of
spins and particles on graphs has broad applications, from the dynamics of interacting systems on networks to combinatorial problems. Here, we study the large-$n$ limit of the $O(n)$ model on graphs, which is considerably more challenging than on regular
lattices, as the loss of translational invariance gives rise to an infinite set of saddle point constraints in the thermodynamic limit. We show that the free energy at low and high temperature $T$ is determined by the spectrum of two fundamental graph-theoretic objects: the
Laplacian matrix at low $T$ and the Adjacency
matrix at high $T$. Their interplay is studied across several classes of graphs. For regular
lattices the two coincide. We obtain an exact solution on trees, where the Lagrange multipliers interestingly depend solely on the number of nearest neighbors. We further contrast these classical results with those for a
quantum spin model on an exemplary tree. For decorated
lattices, the singular part of the free energy is governed by the
Laplacian spectrum, whereas this is true for the full free energy only in the zero temperature limit. Finally, we discuss a bipartite fully connected graph to highlight the importance of a finite coordination number in these results.
Read the full abstract ▾
Mesoscale and Nanoscale Physics
Deterministic Switching of Perpendicular Ferromagnets by Higher harmonics of Spin-orbit Torque in Noncentrosymmetric Weyl Semimetals
Naomi Fokkens and Fei Xue
Field-free deterministic switching of perpendicular ferromagnets is a central challenge for spintronics applications, typically requiring explicit
symmetry breaking. Here we show that deterministic switching can instead be achieved through higher angular harmonics of
spin-orbit torques, even in systems that preserve in-plane mirror
symmetries. Using a vector spherical harmonics expansion, we demonstrate that these higher-harmonic torque components naturally give rise to additional out-of-equator fixed points, enabling reliable magnetization reversal when their magnitude is comparable to conventional lowest-order torques. We illustrate this mechanism with first-principles calculations on the noncentrosymmetric Weyl ferromagnet PrAlGe, where the combination of Weyl-node band
topology and strong
spin-orbit coupling produces sizable higher-harmonic torque components. Because the
Fermi surface is small, the conventional lowest-order torques are relatively weak, allowing the higher-order harmonics to compete on equal footing and strongly reshape the magnetization dynamics. The resulting
spin dynamics confirm deterministic switching without additional
symmetry breaking. Our results establish higher-harmonic
spin-orbit torque as a key ingredient for understanding and controlling magnetization dynamics in topological and spintronic materials.
Read the full abstract ▾
Disordered Systems and Neural Networks
Electric field-dependent conductivity as probe for charge carrier delocalization and morphology in organic semiconductors
Morteza Shokrani, Felix Maximilian Graf, Anton Kompatscher et al. (+2 more)
The charge carrier localization length {\alpha} is a crucial, yet often ignored parameter of conjugated
polymers that exponentially influences electronic conductivity. Here, we argue it is a unique proxy of the energy landscape as determined by sample morphology and experienced by mobile charges. To determine {\alpha}, we use that in disordered organic
semiconductors, slow thermalization of charge carriers after excitation, e.g. by hopping in a finite electric field, can lead to an effective electronic temperature (T_eff) exceeding the
lattice temperature, thereby enhancing conductivity. We experimentally probe this effect by combining temperature- and field-dependent conductivity measurements for a range of representative conjugated
polymers, using different dopants, doping protocols and doping concentrations. We find that in the high-field regime (F>1E6V/m), T_eff exhibits distinct trends vs. structural order and doping level, which can be used to extract (effective) localization lengths ranging from ~1nm in fully amorphous systems to over ~10nm in highly ordered
polymers. Tight-binding and kinetic Monte Carlo simulations are used to connect measured values to morphological properties and to rule out alternative explanations. Our results demonstrate that finite-field conductivity measurements provide a powerful probe of a characteristic length scale of charge transport that is complementary to conventional structural characterization.
Read the full abstract ▾
All authors Morteza Shokrani, Felix Maximilian Graf, Anton Kompatscher, Dennis Derewjanko, Martijn Kemerink
Mesoscale and Nanoscale Physics
Direct vs. Indirect Measurement of the Effective Electronic Temperature in Quantum Dot Solids
Anton Kompatscher, Morteza Shokrani, Johanna Feurstein et al. (+1 more)
One of the characteristics of disordered
semiconductors is the slow thermalization of charge carriers after excitation due to photoabsorption or high electric fields. An elegant way to capture the effects of the latter on the conductivity is through a field-dependent effective electronic temperature T_eff that can significantly exceed that of the
lattice. Despite its elegance, its actual use has been limited, which, at least in part, can be attributed to the concept originating from computer simulations; experimental confirmations have largely been indirect (through scaling of conductivity) and did not establish that T_eff equals the real temperature of the electron distribution. Moreover, it has hardly been tested for important classes of disordered materials, including
quantum dot solids. Here, we investigate whether the effective temperature concept is applicable to
quantum dot solids, using zinc
oxide as relevant model system. To verify that field-driven conductivity increases indeed reflect an actual increase of the electronic temperature, we combine direct and indirect measurements of T_eff: we convert conductivity changes at high fields to an effective temperature that we show to be consistent with a direct measurement of the electronic temperature using the Seebeck effect. These results not only confirm the relevance of the effective temperature concept to
quantum dot solids but also confirm its general physical reality and open the way to systematic investigations into charge carrier (de)localization in disordered media.
Read the full abstract ▾
All authors Anton Kompatscher, Morteza Shokrani, Johanna Feurstein, Martijn Kemerink
Superconductivity
Enhanced coherence in the periodically driven two-dimensional XY model
Duilio De Santis, Marios H. Michael, Sambuddha Chattopadhyay et al. (+4 more)
Strong optical drives have been shown to induce transient superconducting-like response in materials above their
equilibrium $T_c$. Many of these materials already exhibit short-range superconducting correlations in
equilibrium. This motivates the question: can external driving enhance coherence in systems with superconducting correlations but no long-range order? We explore this scenario in the two-dimensional XY model with a periodically modulated stiffness using overdamped Langevin dynamics. We find that, even though the modulation leaves the average coupling unchanged, the drive can markedly increase long-range, time-averaged correlations in systems well above the
equilibrium Berezinskii-Kosterlitz-Thouless temperature. The outcome depends on the ratio of the drive frequency to the intrinsic relaxation rate: faster drives primarily heat the system, suppressing correlations and conductivity. For slower drives, the optical conductivity is modified so that the real part exhibits a prolonged effective Drude scattering time, while the imaginary part has a strengthened low-frequency $1/\omega$ behavior. We map out these regimes across temperature, frequency, and amplitude, and rationalize them via simple analytics and
vortex-thermalization arguments. Overall, we identify a generic nonequilibrium route to enhance coherence in XY-like systems, with potential relevance to experiments reporting light-induced superconductivity.
Read the full abstract ▾
All authors Duilio De Santis, Marios H. Michael, Sambuddha Chattopadhyay, Andrea Cavalleri, Gil Refael, Patrick A. Lee, Eugene A. Demler
Materials Science
Reinforcement Learning for Chemical Ordering in Alloy Nanoparticles
Jonas Elsborg, Emma L. Hovmand and Arghya Bhowmik
We approach the search for optimal element ordering in bimetallic
alloy nanoparticles (NPs) as a reinforcement learning (RL) problem and have built an RL
agent that learns to perform such global optimization using the
geometric graph representation of the NPs. To demonstrate the effectiveness, we train an RL
agent to perform composition-conserving atomic swap actions on the icosahedral nanoparticle structure. Trained once on randomized $Ag_{X}Au_{309-X}$ compositions and orderings, the
agent discovers previously established ground state structure. We show that this optimization is robust to differently ordered initialisations of the same NP compositions. We also demonstrate that a trained policy can extrapolate effectively to NPs of unseen size. However, the efficacy is limited when multiple alloying elements are involved. Our results demonstrate that RL with pre-trained equivariant graph encodings can navigate combinatorial ordering spaces at the nanoparticle scale, and offer a transferable optimization strategy with the potential to generalize across composition and reduce repeated individual search cost.
Read the full abstract ▾
Mesoscale and Nanoscale Physics · Cross-listed from quant-ph
Skyrmionic qubits stabilized by Dzyaloshinskii-Moriya interaction as platforms for qubits and quantum gates
Doru Sticlet, Romulus Tetean and Coriolan Tiusan
Quantum computation departs from the classical paradigm of deterministic, bit-based processing by exploiting inherently
quantum phenomena such as superposition and
entanglement. We propose a framework for
qubit realization based on skyrmionic states stabilized by the Dzyaloshinskii-Moriya interaction (DMI) in two-dimensional
spin lattices. The model incorporates competing exchange interactions, perpendicular
magnetic anisotropy, and Zeeman coupling, solved via exact diagonalization under periodic (PBC) and open boundary conditions (OBC). A
quantum skyrmionic phase emerges for PBC within a parameter space defined by DMI, exchange, field, and anisotropy, while OBC favor classical-like, topologically protected skyrmions.
Quantum logic gates (Pauli X, Y, Z, Hadamard) are implemented on both skyrmion types. Energy density and
entanglement entropy analyses reveal that
quantum skyrmions suffer from DMI-driven decoherence and reduced gate fidelity, whereas classical-like skyrmions maintain stability. Exact simulations of
qubit dynamics, including drive effects and Lindblad decoherence, demonstrate tunable anharmonic energy levels and coherent Bloch-sphere manipulation, making these skyrmionic states promising candidates for
qubit implementation. Overall, the Dzyaloshinskii-Moriya interaction plays a dual role-stabilizing skyrmionic
qubits while simultaneously inducing decoherence during gate operations.
Read the full abstract ▾
Statistical Mechanics
The distribution of the moment of inertia for harmonically trapped noninteracting Bosons at finite temperature: large deviations
Manas Kulkarni, Satya N. Majumdar and Gregory Schehr
We compute the full probability distribution of the moment of inertia $I \propto \sum_{i=1}^N \vec{r}_i^2$ of a gas of $N$ noninteracting
bosons trapped in a harmonic potential $V(r) = (1/2) m \omega^2 r^2$, in all dimensions and at all temperatures. The appropriate thermodynamic limit in a trapped Bose gas consists in taking $N\to\infty$ and $\omega\to 0$ with their product $\rho = N\omega^d$ fixed, where $\rho$ plays a role analogous to density in a translationally invariant system. In this thermodynamic limit and in dimensions $d>1$, the harmonically trapped Bose gas undergoes a Bose–Einstein condensation (BEC) transition as $\rho$ crosses a critical value $\rho_c(\beta)$, where $\beta$ denotes the inverse temperature. We show that the nature of the condensation is different for $1<d\leq 2$ and $d>2$. Near the condensation transition, for simplicity, we provide the analysis only for $d>2$. We show that the probability distribution $P_\beta(I,N)$ of $I$ admits a large deviation form $P_\beta(I,N) \sim e^{-V\Phi(I/V)}$, where $V = \omega^{-d} \gg 1$. We compute explicitly the rate function $\Phi(z)$ and show that it exhibits a singularity at a critical value $z=z_c$, where its second derivative undergoes a discontinuous jump. In addition, on the condensed side, $\Phi(z)$ becomes independent of $\rho$ for $z<z_c$. We show that the existence of $z_c$ and the associated freezing below $z_c$ is directly related to a BEC transition and disappears when the system does not have one, as in $d\leq 1$. An interesting consequence of our results is that even if the actual system is in the fluid phase, i.e., when $\rho < \rho_c(\beta)$, by measuring the distribution of $I$ and analysing the singularity in the associated rate function, one can get a signal of the BEC transition in $d>1$. This provides a real-space diagnostic for the BEC transition in the noninteracting Bose gas.
Read the full abstract ▾
Statistical Mechanics · Cross-listed from quant-ph
Survival of Hermitian Criticality in the Non-Hermitian Framework
Fei Wang, Guoying Liang, Zecheng Zhao et al. (+3 more)
In this work, we investigate many-body phase transitions in a one-dimensional anisotropic XY model subject to a complex-valued transverse field. Within the biorthogonal framework, we calculate the ground-state correlation functions and
entanglement entropy, confirming that their scaling behavior remains identical to that in the Hermitian XY model. The preservation of Hermitian phase transition features in the non-Hermitian setting is rooted in the persistence and emergence of
symmetries and their breaking. Specifically, the
ferromagnetic (FM) phase arises from the breaking of a $Z_2$
symmetry, while the Luttinger
liquid (LL) phase is enabled by the emergence of a $U(1)$
symmetry together with the degeneracy of the real part of the energy spectrum. The nontrivial
topology of the LL phase are characterized by the winding number around the exceptional point (EP). Given that non-Hermitian systems are inherently open, this research opens a new avenue for exploring conventional
quantum phase transitions that are typically vulnerable to decoherence and environmental disruption in open
quantum systems.
Read the full abstract ▾
All authors Fei Wang, Guoying Liang, Zecheng Zhao, Lin-Yue Luo, Da-Jian Zhang, Bao-Ming Xu
Materials Science
Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization
Ziduo Yang, Yi-Ming Zhao, Xian Wang et al. (+3 more)
Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally intensive. Machine learning (ML) has emerged to alleviate this bottleneck but suffers from two major limitations: (i) existing models operate mainly on atoms, leaving
lattice vectors implicit despite their critical role in structural optimization; and (ii) they often rely on multi-stage, non-end-to-end workflows that are prone to error accumulation. Here, we present E3Relax, an end-to-end equivariant graph neural network that maps an unrelaxed
crystal directly to its relaxed structure. E3Relax promotes both atoms and
lattice vectors to graph nodes endowed with dual scalar-vector features, enabling unified and
symmetry-preserving modeling of atomic displacements and
lattice deformations. A layer-wise supervision strategy forces every network depth to make a physically meaningful refinement, mimicking the incremental convergence of DFT while preserving a fully end-to-end pipeline. We evaluate E3Relax on four
benchmark datasets and demonstrate that it achieves remarkable accuracy and efficiency. Through DFT validations, we show that the structures predicted by E3Relax are energetically favorable, making them suitable as high-quality initial configurations to accelerate DFT calculations.
Read the full abstract ▾
All authors Ziduo Yang, Yi-Ming Zhao, Xian Wang, Wei Zhuo, Xiaoqing Liu, Lei Shen
Mesoscale and Nanoscale Physics
Fractional Chern Insulators Transition in Non-ideal Flat Bands of Twisted Mono-bilayer Graphene
Moru Song and Kai Chang
Fractional Chern
insulators (FCIs) in ideal flat bands with Chern number $C$ are commonly understood as color-entangled states constructed from $C$ copies of the lowest Landau level. In realistic moiré systems, however, the band geometry is generally non-ideal, and the mechanism that stabilizes such FCIs remains unclear. Using twisted monolayer-
bilayer graphene as a platform, we find two FCIs separated by a topological transition that occurs in a regime signaled by a local
geometric instability of the Bloch states. Below the transition, the target $C=2$ conduction band is geometrically stable, and the resulting fractional phase is naturally described by the Halperin-$(112)$ state. Above the transition, the system becomes geometrically unstable and enters a Laughlin-$1/3$ phase within the same target $C=2$
manifold, which persists even as standard
quantum-geometry indicators degrade further. We attribute this Laughlin-$1/3$ phase to a hidden near-ideal $C=1$ component of the non-ideal $C=2$ Bloch states that becomes relevant under interactions, while its strongly non-ideal partner becomes irrelevant. We support this picture by applying a weak perpendicular
magnetic field that acts as a “color separator,” directly visualizing the ideal subcomponent at the single-particle level. Together, these results clarify how non-ideal flat bands can stabilize FCIs, greatly expanding their parameter range and sharpening the role of
quantum geometry in strongly correlated topological phases.
Read the full abstract ▾
Materials Science
Rapid Machine Learning-Driven Detection of Pesticides and Dyes Using Raman Spectroscopy
Quach Thi Thai Binh, Thuan Phuoc, Xuan Hai et al. (+3 more)
The extensive use of pesticides and synthetic dyes poses critical threats to food safety, human health, and environmental sustainability, necessitating rapid and reliable detection methods. Raman spectroscopy offers molecularly specific fingerprints but suffers from spectral noise, fluorescence background, and band overlap, limiting its real-world applicability. Here, we propose a deep learning framework based on ResNet-18 feature extraction, combined with advanced classifiers, including XGBoost, SVM, and their hybrid integration, to detect pesticides and dyes from Raman spectroscopy, called MLRaman. The MLRaman with the CNN-XGBoost model achieved a predictive accuracy of 97.4% and a perfect AUC of 1.0, while it with the CNN-SVM model provided competitive results with robust class-wise discrimination. Dimensionality reduction analyses (PCA, t-SNE, UMAP) confirmed the separability of Raman
embeddings across 10 analytes, including 7 pesticides and 3 dyes. Finally, we developed a user-friendly Streamlit application for real-time prediction, which successfully identified unseen Raman spectra from our independent experiments and also literature sources, underscoring strong generalization capacity. This study establishes a scalable, practical MLRaman model for multi-residue contaminant monitoring, with significant potential for deployment in food safety and environmental surveillance.
Read the full abstract ▾
All authors Quach Thi Thai Binh, Thuan Phuoc, Xuan Hai, Thang Bach Phan, Vu Thi Hanh Thu, Nguyen Tuan Hung
Strongly Correlated Electrons
PT-Symmetric Magnon Lasing and Anti-Lasing
Xi-guang Wang, Tian-xiang Lu, Guang-hua Guo et al. (+2 more)
A mechanism for electrically tunable PT-symmetric magnonic lasing and anti-lasing is proposed along with a device consisting of a current-biased region in a magnetically ordered planar waveguide. Within the bias area, several heavy-metal wires carrying dc charge current are periodically attached to the waveguide and exert so spatially periodic
spin-orbit torques, producing current-controllable modulated
magnon gain and loss. It is demonstrated that this decorated waveguide can emit a strong, single frequency
magnon mode at the Bragg point (lasing) and also absorb at the same frequency phase-matched incoming coherent
magnons (anti-lasing). The underlying physics is captured by an analytical model and validated with full material and device-specific numerical simulations. The magnonic
laser absorber response is tunable via the current density in the wires, the extent of the biased region, and the intrinsic damping, enabling the control of lasing frequency and emission power. The structure is shown to amplify thermal
magnons, offering a route to low-noise on-chip microwave sources. The concept is compatible with planar waveguides, ring geometries, and antiferromagnets. The results establish an experimentally realistic platform where a single element functions simultaneously as both
magnon laser and absorber, opening opportunities for reconfigurable non-Hermitian magnonics and integrated
magnon signal processing.
Read the full abstract ▾
All authors Xi-guang Wang, Tian-xiang Lu, Guang-hua Guo, Jamal Berakdar, Hui Jing
Materials Science
Ba-substitution induced evolution of structural and magnetic properties of La2-xBaxCoIrO6 double perovskites
C. A. S. Vieira, B. J. Santos, J. G. Duque et al. (+2 more)
The Iridium-based
oxides are the subject of great recent interest due to the non-conventional physics that may emerge from the strong
spin-orbit coupling present in 5d ions. Here, we explore the coupling between Ir and Co in the La2-xBaxCoIrO6 perovskites (x = 0, 0.5, 0.75 and 1.0), where the structural, electronic, and
magnetic properties of the series are investigated by means of x-ray powder diffraction and magnetometry. The system's
crystal structure evolves from the monoclinic P2_1/n to the triclinic I-1 space group as the Ba concentration increases. Measurements of magnetization revealed ferrimagnetic behavior in x = 0, 0.5 and 0.75 compounds, possibly resulting from
antiferromagnetic coupling between Co2+/3+ and Ir4+. In contrast, for x = 1.0 a clear collinear
antiferromagnetic character is observed for the Co2+ ions, resulting from the quenching of the Ir5+
magnetic moment. The
evolution of the
magnetic properties of the series is discussed in terms of the structural and electronic changes, as well as the
spin-orbit coupling in Ir.
Read the full abstract ▾
All authors C. A. S. Vieira, B. J. Santos, J. G. Duque, E. M. Bittar, L. Bufaiçal
Mesoscale and Nanoscale Physics
Acoustically-Coupled MEMS Transducer Pairs with Loss and Gain
Samer Houri, Rachid Haouari, Bart P. Weekers et al. (+1 more)
This work treats the dynamics of pairs of microelectromechanical ultrasound transducers (MUTs) that are immersed in water and acoustically coupled through the fluid medium. A series of these transducer pairs with varying diameters (and thus resonance frequency) and pitch separation (and thus coupling strength) are fabricated and measured. The work presented here models and quantifies the open-loop coupling between the MEMS transducer pairs and its dependence on pitch. Furthermore, a gain feedback loop is systematically applied to one of the device pair and the dynamics of the acoustically-coupled gain-loss system is investigated, and the formation of an exceptional-point or of an
Hopf bifurcation is equally used to quantify the coupling coefficient. This work provides an experimental study of acoustic coupling in MUT transducers, as well as an exploration of the formation of exceptional points in acoustically-coupled MEMS transducers.
Read the full abstract ▾
All authors Samer Houri, Rachid Haouari, Bart P. Weekers, Veronique Rochus
Mesoscale and Nanoscale Physics
Inter-flake transport and humidity response of Ti3C2Tx MXene at the nanoscale
Oriane de Leuze, Maxime Berthe, Sophie Hermans et al. (+1 more)
Understanding charge transport in networks of two-dimensional
crystals is essential for developing reliable applications such as chemiresistors or electromagnetic shields. For this purpose, intra- and inter-flake contributions to the network resistance must be disentangled. MXenes, such as Ti3C2Tx, are
prime examples of 2D
crystals often employed as thin networks of interconnected flakes deposited on substrates to realize functional devices. While a significant number of studies focused on transport in individual MXene flakes, inter-flake transport remains scarcely explored. Here, we demonstrate that charge transport in multi-flake conductive paths of Ti3C2Tx is dominated by interflake junctions and provide quantitative estimates of junction resistances. Scanning probe measurements reveal that in a MXene multi-flake conductive path, individual flakes behave as isopotential domains, since the voltage drop is localized precisely at the inter-flake junctions. We further investigate the chemiresistive response to humidity at the single flake, multi-flake and flake network scale, evidencing the leading impact of junctions on sensing kinetics. These findings underline the crucial role of junctions in charge transport and sensing capabilities of MXenes.
Read the full abstract ▾
All authors Oriane de Leuze, Maxime Berthe, Sophie Hermans, Benoît Hackens
Strongly Correlated Electrons
Search for quantum-tricritical-point in antiferromagnet CeRu$_2$(Si$_{1-x}$Ge$_x$)$_2$
H. Shinya, F. Ito, N. Kabeya et al. (+2 more)
CeRu$_2$Si$_2$ is a well-known heavy
fermion paramagnet, and substituting Ge for Si induces antiferromagnetism. This antiferromagnetism is Ising-like and has a tricritical point in the
magnetic field ($H$) -temperature ($T$) phase diagram. Since the temperature of the tricritical point is expected to decrease with increasing pressure ($P$), we investigated the pressure dependence of the
magnetic phase transitions. We determined the $H$-$P$ phase diagram and revealed that a first-order phase-transition line changes to a
quantum critical line, which implies the existence of the
quantum tricritical point. A
ferromagnetic quantum fluctuation arises in the vicinity of the possible
quantum tricritical point.
Read the full abstract ▾
All authors H. Shinya, F. Ito, N. Kabeya, Y. Mizukami, N. Kimura
Mesoscale and Nanoscale Physics
Probing Electrocatalytic Gas Evolution Reaction at Pt by Force Noise Measurements. Part 2. Oxygen
Nataraju Bodappa, Gregory Jerkiewicz and Peter Grutter
Understanding O2 bubble nucleation and growth during the oxygen
evolution reaction (OER) is crucial to comprehend their influences on catalytically active sites in the process. To achieve this goal, mapping the spatial variation of nanoscale dynamic individual steps at the electrocatalytic interfaces is vital, as it further enables a detailed understanding of the mechanism of the process. Here, we combined tapping mode AFM imaging with a Pt ultramicroelectrode to investigate oxygen bubble nucleation, growth, and detachment. Our AFM feedback error signal and topography data reveal that bubbles of O2 gas nucleate at the step edge sites and interact with the catalytically active sites. This interaction between primary catalytic sites and bubble nucleation sites is the primary reason for a decrease in the current density at a given high overpotential of the OER. Our findings advance the understanding of the complexity of phenomena involved in gas
evolution on catalytic surfaces.
Read the full abstract ▾
Materials Science · Cross-listed from cs.CE
Preference Learning from Physics-Based Feedback: Tuning Language Models to Design BCC/B2 Superalloys
Satanu Ghosh, Collin Holgate, Neal R. Brodnik et al. (+4 more)
We apply preference learning to the task of
language model-guided design of novel structural
alloys. In contrast to prior work that focuses on generating stable inorganic
crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that
language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a
language model using physics-grounded feedback for structural
alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.
Read the full abstract ▾
All authors Satanu Ghosh, Collin Holgate, Neal R. Brodnik, Doug Downey, Samantha Daly, Tresa M. Pollock, Samuel Carton
Strongly Correlated Electrons · Cross-listed from quant-ph
Measurement-Based Quantum Computation Using the Spin-1 XXZ Model with Uniaxial Anisotropy
Hiroki Ohta, Aaron Merlin Müller and Shunji Tsuchiya
We demonstrate that the ground state of a
spin-1 $XXZ$ chain with uniaxial anisotropies, single-ion anisotropy $D$ and Ising-like anisotropy $J$, within the Haldane phase can serve as a resource state for measurement-based
quantum computation implementing single-
qubit gates. The gate fidelity of both elementary rotation gates and general single-
qubit unitary gates composed of rotations about the $x$, $y$, and $z$ axes is evaluated, and is found to exceed 0.99 when $D$ or $J$ is appropriately tuned. Furthermore, we derive an analytic expression for the rotation-gate fidelity under the assumption that the state lies within the $\mathbb Z_2\times \mathbb Z_2$-protected Haldane phase, showing that it is determined by the postmeasurement
spin-
spin correlation function and the failure probability. The observed enhancement of gate fidelity in the
spin-1 $XXZ$ chain originates from the strengthening of
antiferromagnetic (AFM) correlations near the AFM phase, which effectively suppresses failure states.
Read the full abstract ▾
Strongly Correlated Electrons
Quantum-classical study of charge transport in organic semiconductors with multiple low-frequency vibrational modes
Darko Tanasković, Maksim Makrushin and Petar Mitrić
Building on the recent success of a
quantum-classical method for computing transport properties in the Holstein model with a single
phonon mode [P. Mitrić et al., Phys. Rev. B ${\bf 111}$, L161105 (2025)], we now assess its reliability in more realistic scenarios involving multiple
phonon modes in the Holstein model, as well as single- and multi-mode Peierls models. For parameters relevant to the prototypical organic
semiconductor rubrene, we compute the frequency-dependent charge mobility and find excellent agreement with results from the state-of-the-art hierarchical equations of motion method. These results show that the method, previously validated only for the single-mode Holstein model, preserves quantitative accuracy in substantially more complex and material-relevant regimes. Our microscopic approach complements the phenomenological transient-localization theory and is readily applicable to realistic electron-
phonon Hamiltonians.
Read the full abstract ▾
Materials Science
Ionic Interdiffusion at Cathode-Solid-Electrolyte Interface: A Machine Learning-Assisted Multiscale Investigation and Mitigation Strategies
Musawenkosi K. Ncube, Pallab Barai, Selva Chandrasekaran Selvaraj et al. (+3 more)
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered
oxide cathodes. Here, the stability of LiCoO2 (LCO) cathode with Li10GeP2S12 (LGPS) solid electrolyte is investigated using ab initio molecular dynamics (AIMD) and machine learning molecular dynamics (MLMD). The propensity of ionic interdiffusion, formation of a passivation layer, and corresponding decay in
cell performance is addressed using a continuum model. The large-scale MLMD simulations confirm that the LCO|LGPS interface permits interdiffusion of Co and other ionic species, leading to the formation and growth of a resistive interphase and dramatic capacity fade even in the first cycle. We then examine the literature evidence that incorporating a thin layer of LiNb0.5Ta0.5O3 (LNTO) between LCO and LGPS prevents the interdiffusion of ions. Atomistic simulations suggest that the substitution of Li in LNTO with Co is not thermodynamically favorable, which helps to minimize the ionic interdiffusion process. The stable Nb/Ta5+ states form a rigid metal-
oxide framework, which consequently also prevents the substitution of Nb/Ta. However, continuum level analysis suggests that due to the higher mechanical stiffness of LNTO, interfacial delamination between the LCO and LNTO is possible, which can minimize the effectiveness of the protective layer. This paper suggests the need for the development of novel interlayers that balance low interdiffusion with low stiffness.
Read the full abstract ▾
All authors Musawenkosi K. Ncube, Pallab Barai, Selva Chandrasekaran Selvaraj, Larry A. Curtiss, Anh T. Ngo, Venkat Srinivasan
Strongly Correlated Electrons
Spin-orbit coupled periodic Anderson model: Kondo-Dirac semimetal and orbital-selective antiferromagnetic semimetal
Sebastião dos Anjos Sousa-Júnior, Julián Faúndez and Rubem Mondaini
We investigate the periodic Anderson model composed of an itinerant $c$-band and a strongly localized $f$-band, featuring on-site electron-electron interactions in the $f$-orbitals. The two bands interact via a hybridization term with
spin-orbit coupling, which enables
spin-flip processes. In the non-interacting limit, these profoundly alter the electronic structure, leading to the emergence of flat bands, van Hove singularities, and, most notably, Dirac cones within a single Kondo-Dirac semimetal order. The strongly interacting regime is explored via the determinant
quantum Monte Carlo method, in the absence of the sign problem, where we unveil a complete ground-state phase diagram revealing two distinct phases, the Kondo-Dirac semimetal phase and a novel
antiferromagnetic semimetal phase. Their characterization by the spectral functions establishes an orbital-selective Mott transition in the
antiferromagnetic semimetal phase, marked by the opening of a gap exclusively in the $f$-orbital while Dirac cones persist in the $c$-orbital. Conversely, in the Kondo-Dirac semimetal phase, both $c$- and $f$-orbitals sustain robust Dirac cones. We establish that
spin-orbit coupling in the hybridization term gives rise to Dirac cones, which, combined with additional
symmetry-breaking conditions, can generate novel topological states.
Read the full abstract ▾