Papers

The bilayer iridate Sr$_3$Ir$_2$O$_7$ is a $c$-axis collinear antiferromagnet, held there by a giant interlayer pseudodipolar anisotropy, whereas single-layer Sr$_2$IrO$_4$ cants in the $ab$ plane. We show from first principles that biaxial compression of a few percent ($\varepsilon_c\approx-2.4\%$) flops the easy axis of Sr$_3$Ir$_2$O$_7$ into the plane. A magnetic model Hamiltonian built from Wannier functions with no fitted parameter—reproducing the giant magnon gap of the bulk, so far known only from fits to experiment—identifies the mechanism. Compression collapses the interlayer exchange channel, whose straight Ir–O–Ir path weakens as the bent in-plane path strengthens. Hund's exchange sets the scale of the anisotropy and, beyond $J/U\approx0.15$, removes the collinear state altogether. The flop is not a rigid rotation—the ordered moments of the two states cross at $\varepsilon_c$—and it carries a stark fingerprint, in that the giant easy-axis magnon gap collapses to a gapless, Goldstone-like spectrum. Compressively strained films thus sit on a metamagnetic phase boundary ending in a zero-temperature bicritical point, a charge-neutral handle on spin–orbit-entangled order.

A first-principles description of noncollinear magnets is challenging, and the practical behavior of genuinely noncollinear exchange-correlation approximations is largely untested. Spin-current density-functional theory (SCDFT) admits noncollinear approximations constrained by local U(1)$\times$SU(2) gauge invariance, an exact condition unavailable in the more restrictive framework of spin-DFT (SDFT). Using the Vienna ab initio simulation package (VASP), we compare two recently developed noncollinear SCDFT functionals, NCMSCAN and LFNCBR89-NCCS, against locally collinear SDFT extensions of four common functionals (PZ, PW92, PBE, and SCAN) for several noncollinear $d$-electron systems. The key finding is that among all tested functionals, only the SCDFT functionals recover the spin texture of the experimental ground state of NiS$_2$, and they do so at a cost comparable to standard semi-local approximations. Yet the two SCDFT functionals differ in equilibrium volumes, band gaps, and on-site magnetic moments. Overall, this survey illustrates the usefulness of SCDFT in capturing noncollinear physics with the tested approximations.

The influence of the flexoelectric coupling on the fluctuations of electric polarization and elastic strains can lead to the principal changes of the dispersion law of soft optical and acoustic phonons and ferrons in a bulk van der Waals ferrielectric. Since the size, gradient and strain effects determine phase diagrams and polarization behavior in thin films, it is reasonable to assume that the flexocoupling and mismatch strains should have a strong influence on the dispersion of phonons and ferrons in thin ferroelectric films. Using the Landau-Ginzburg-Devonshire approach, in this work we reveal that the dispersion of soft optical and acoustic phonons and ferrons is strongly dependent on the sign and magnitude of elastic strains, which originate from the lattice constants mismatch in thin strained films of van der Waals ferrielectric CuInP2S6. In particular, the frequency of acoustic phonons and ferrons approaches zero at nonzero wavevectors k>k_cr, where the critical value of the wavevector k_cr is determined by the mismatch strain, flexoelectric coupling strength and temperature. Zeroing of the acoustic phonon frequency, that appears with increase of tensile strains, indicates a possible emergence of a spatially modulated incommensurate polar phase induced by the flexo-strain effects. Analytical results, derived in this work, open the way for flexo-strain engineering of soft phonon and ferron dispersion in thin films of van der Waals ferrielectrics.

We investigate the dynamics of two-component flat-top–bubble vector solitons using a variational approximation and numerical simulations. The system is described by coupled cubic-quintic nonlinear Schrödinger equations with repulsive intercomponent coupling. We introduce a self-induced mechanism in which a localized flat-top soliton (FTS) generates a density bubble in a second component: the localized density acts as a repulsive potential for the background field, creating a composite bound state. A background-subtracted formulation and normalized super-Gaussian profiles yield collective-coordinate equations for the component centers and an effective interaction potential for their relative separation. The potential forms a binding well that is nearly triangular over its global displacement range but smooth and locally parabolic near its minimum. The variational approximation consequently predicts harmonic internal oscillations whose frequency is independent of amplitude in the small-oscillation regime. Real-time simulations verify this weak-kick behavior with good agreement between the variational and numerical frequencies. For strong phase imprints, equating the exact kick energy to the variational binding depth predicts a kick scale \(K_{\mathrm{escape}}\) for the onset of partial FTS escape. Real-time simulations support this prediction: below this scale, the composite remains nearly intact, whereas above it, a substantial fraction of the localized component leaves the bubble.

Powder X-ray diffraction (PXRD) is the routine probe of crystalline matter, yet its analysis is the rate-limiting step as laboratories automate acquisition. Deep-learning analyzers excel on simulated patterns and degrade on measured ones. This simulation-to-real gap is structural, not additive: synthetic denoising gives no measurable lift on real spectra, whereas correcting a small peak-position drift more than doubles median retrieval correlation. Real-spectrum fine-tuning, peak-aligned reranking, and recalibration narrow what remains and restore the coverage synthetic anchors lose. Xtalyst integrates these in an agent-orchestrated system spanning phase identification, refinement, and calibrated property prediction. On a frozen held-out partition (n=534) each module measured on both splits reproduces its development finding – including the synthetic-anchor under-coverage, whose magnitude differs between the two pools – while held-out refinement converges and preserves symmetry without reaching profile-quality fits, and on a diffractometer its wet-dry recommend-rescan-reanalyze loop flips a blinded silicon standard to a gated PASS and changes which minor phase is resolved on a multi-metal alloy.

Can a probability distribution measured in one basis determine complex quantum geometry? The answer is affirmative for a lattice Laughlin quasihole. The exact occupation law at one generic reference position, together with the known analytic quasihole factor, fixes the complete complex Gram kernel. A finite snapshot ensemble estimates this kernel without preparing another member of the family, and thereby determines finite-distance overlaps, Bargmann phases, the quantum metric, and the Berry curvature. The same analytic structure confines the family to an exact projective subspace whose dimension grows at most linearly with particle number. Exact enumeration of a Nielsen-Cirac-Sierra state demonstrates finite-shot reconstruction of both the metric and a geometric phase. Moreover, a Rényi-2 divergence sets the statistical range of the reconstruction while, at nondegenerate points, occupation readout also attains the local single-copy multiparameter information bound.

Finite datasets can share the same size and low-order statistics while differing strongly in structural complexity. We connect this dataset complexity to loss-landscape geometry by pairing local label mixing across neighborhood scales with local entropy around trained neural-network solutions. Adapted from the Franz–Parisi construction in spin-glass theory, local entropy measures the effective volume of low-loss, solution-like parameter configurations at each distance from a reference. We estimate it in finite networks using adaptive sequential Monte Carlo. In a controlled synthetic sweep, greater dataset complexity produces a larger decrease in local entropy near the reference. Farther away, its radial derivative becomes weak and nearly common across conditions. Dataset complexity therefore changes where the effective solution volume contracts, rather than making it decrease uniformly faster. Experiments on real image data show the same qualitative trend, with label randomization further amplifying the effect. These results show that dataset structure shapes how low-loss neighborhoods are organized across finite distances from trained solutions.

We report a study of the emergent dynamics arising in two-dimensional suspensions of semi-flexible chains whose tip is chemically active, generating a phoretic field. By varying the chain length (number of monomers per chain $N_{pc}$), the area fraction $\phi$, and the sign of the phoretic coupling $J_0$, we map out a rich non-equilibrium phase diagram in the presence of phoretic interactions. For repulsive phoretic interactions ($J_0 > 0$) between the chains, we find that short chains ($N_{pc} = 2$) develop a transient chaotic flow state that crosses over at long times to a global polar flock with super-diffusive mean-squared displacement and long-ranged velocity correlations. Surprisingly, we find this state to have suppressed density fluctuations, indicating the emergence of hyperuniformity. At intermediate chain lengths ($N_{pc} \sim 4$-$8$), the repulsive chemical field drives chaotic mesoscale flows – a dry route to active turbulence – without the need for hydrodynamic interactions or steric alignment interactions. For attractive phoretic interactions ($J_0 < 0$), chains self-organise into hedgehog-like micellar aggregates with heads forming the core and flexible tails radiating outward, in structural analogy with amphiphile micellisation but driven entirely by non-equilibrium self-propulsion. A coarse-grained theory of a tip-emitting active rod predicts the onset of the flocking of dimers, though overestimates the presence of polar order for longer chains. Our results establish phoretic tip activity as a minimal, experimentally realisable mechanism for a spectrum of collective states hitherto attributed to hydrodynamic interactions or steric alignment.

The Minimum Matching Problem consists of finding an independent edge set of minimum weight $M_{\star}(G)$ in a given edge-weighted graph $G$. When $G$ is bipartite, this reduces to the Assignment Problem. We consider a variant of this problem defined by taking the union of optimal matchings across various slightly modified versions of the base graph: $H_{\mathcal{J}}(G)=\bigcup_{U \in \mathcal{J}} M_{\star}(G_{U})$. We establish two families of results: (1) In two distinct settings for the Assignment Problem, we prove that the resulting graphs $H_{\mathcal{J}}$, as well as certain associated graphs $\bar{H}_{\mathcal{J}}$, are spanning trees on the relevant base graphs $G$ and $\bar{G}$. (2) In these same settings, assuming the edge weights are given by the $p$-th power of Euclidean distances for point configurations in the plane, we show that for $p=1$ the tree $H_{\mathcal{J}}$ is non-crossing (i.e., its planar embedding has no crossing edges), whereas, remarkably, for $p=2$ the associated tree $\bar{H}_{\mathcal{J}}$ is non-crossing. Finally, we introduce novel conjectures in Statistical Mechanics, to be explored in future work: in the Random Euclidean Assignment Problem (where points are i.i.d.\ on a planar domain), we conjecture that for $p=2$ the trees $\bar{H}_{\mathcal{J}}$ are asymptotically distributed as Uniform Spanning Trees with free and wired boundary conditions in the two respective settings. In particular, suitable paths on the tree in the second setting, and on its planar dual in the first setting, are asymptotically distributed as $\text{SLE}_{\kappa}$ with $\kappa=2$.

In beta-gallium oxide (beta-Ga2O3), Ga-ion implantation and annealing induce abundant point defects. To overcome conventional Wigner-Seitz (WS) defect analysis limitations, a defect identification algorithm based on similarity matching and DBSCAN clustering is developed for beta-Ga2O3. It distinguishes lattice atoms from defects at high concentrations and identifies eight Ga interstitial configurations (Gaia to Gaih). Comparing SRIM and MD data highlights electronic stopping effects: neglecting them overestimates ion range and defect concentration. Across five fluences (1 to 5 x 10^14 cm-2), 1373 K is the optimal recovery temperature. Multiscale analyses using hydrostatic stress, PRDF, and defect concentration reveal defect evolution. Ga interstitials (Gai) occupy tetrahedral and octahedral sites, driving a defect-mediated phase transition from beta- to gamma-Ga2O3. Increasing fluences reduce beta-phase recovery and increase gamma-phase transformation irreversibly. Oxygen interstitial (Oi) migration is sensitive to annealing temperature, which enhances O-sublattice recrystallization.

We investigate localization phenomena and exact mobility edges in a quasiperiodic Aharonov-Bohm chain, where the 1D canonical diagonal and off-diagonal Aubry-André-Harper models are laterally coupled to an auxiliary sublattice threaded by a synthetic magnetic flux. By analytically computing the Lyapunov exponent via Avila's global theory of one-frequency Schrödinger operators, we derive exact expressions for mobility edges. In the diagonal limit, the coupling to the auxiliary sublattice generates hyperbolic mobility edges that exhibit a sign-changing divergence and can be continuously tuned by the magnetic flux. In the off-diagonal regime, the interference between quasiperiodic hopping and indirect tunneling through the auxiliary sublattice gives rise to exact anomalous mobility edges that separate critical and extended states. Critical states and anomalous mobility edges emerge even in the absence of incommensurately distributed zeros in the hopping modulation, a behavior distinct from that of conventional off-diagonal models. Our results establish a rigorous theoretical framework for engineering controllable mobility edges, with the synthetic flux providing a tunable experimental knob that paves the way for realizations in platforms such as superconducting quantum circuits and photonic waveguides.

Antiferromagnetic topological insulators provide a fertile platform where symmetry-breaking magnetic order is intertwined with topological electronic states. In particular, magnetic domain walls have attracted much attention, as they can be easily controlled by external fields as in general magnets, and moreover, host nontrivial electronic states distinct from those in bulks and sample surfaces. Here, we report a new antiferromagnetic topological insulator candidate DyPtBi, which hosts conductive magnetic domain walls controllable by uniaxial stress and magnetic field. We find that the resistivity exhibits abrupt increase upon the magnetic and structural phase transition. Concomitantly, the transverse ultrasonic mode shows remarkable softening of 6 %, indicating that the Dy 4f ferroquadrupolar order plays a vital role in the phase transition. Furthermore, we reveal by neutron experiments that applying compressive uniaxial stress aligns the magnetic domain state, leading to the strong resistivity enhancement of 14 % while eliminating the conductive magnetic domain walls. These findings demonstrate that DyPtBi exhibits topological electronic states entangled with multipolar degrees of freedom, providing a promising route for in situ control of topological properties.

We give in depth overview of charge-carrier mobility in p-type silicon double lateral-gate junctionless transistors (DLGJLT) through a mix of computer simulations and experimental results. The devices were built on low-doped silicon-on-insulator substrates using atomic force microscope nanolithography. Because the design uses air-gap side gates instead of a gate-oxide layer or junction, it allows electrical current to flow through a lightly doped silicon channel. This setup reduces impurity scattering and protects transport quality from interface damage. We used three-dimensional TCAD Sentaurus simulation tool to model the device's electrical behavior and confirm our experimental data for transconductance and drain conductance. We attempt to give a comprehensive view on the charge transition within the device.

Transformation method provides an efficient tool to control wave propagation inside the materials. Using the coordinate transformation approach, we study invisibility cloaks with sphere, cylinder and ellipsoid structures for electronic waves propagation. The underlying physics behind this investigation is the fact that the Schrödinger equation with position-dependent mass tensor and potentials has a covariant form that follows the coordinate transformation. Using this technique we obtain the exact spatial form of the mass tensor and potentials for a variety of cloaks with different shapes.

Synthesis of a target polymorph remains more empirical than predictive because crystallization often selects the most accessible nucleation pathway rather than the thermodynamically most stable phase. Here, we show that oxygen stoichiometry converts this empirical synthesis variable into a kinetic control parameter for anatase-rutile selection in TiO$_{2-x}$. Enhanced-sampling simulations reveal that oxygen content alters the nucleation-barrier landscape, switching the relative accessibility of anatase and rutile, even while rutile remains thermodynamically favored. Molecular dynamics simulations show the presence of a diffuse intermediate shell around the nucleus, where oxygen deficiency alters Ti-O coordination and connectivity and drives shell-local motif evolution from anatase-like toward rutile-like environments. A coupled-flux model that integrates barrier competition with shell-mediated attachment/exchange yields a relative nucleation-rate map consistent with reported oxygen-dependent synthesis trends. These results establish stoichiometry-controlled intermediate-shell motif evolution as a kinetic origin of polymorph selection and provide a framework for predicting target phases in composition-coupled crystallization.

The open-shell character of Kekulé graphene nanoflakes (GNFs) is conventionally rationalized by the gain of Clar aromatic $\pi$-sextets upon electron unpairing. While this rule successfully explains many quinoidal diradicaloids, it treats only the maximum number of sextets and neglects the multiplicity and spatial distribution of resonance configurations that realize the same Clar count. Here, we identify a second route to open-shell stabilization in which the maximum Clar-sextet number remains unchanged while the number of accessible Clar resonators increases substantially. We term this mechanism Clar-number-invariant resonance-space expansion. By enumerating closed-shell and open-shell Clar resonators and combining this analysis with a bonding entropy model (BEM), we show that electron unpairing can release closed-shell pairing constraints, enlarge the resonance manifold, and redistribute C–C bond occupancies away from localized single- and double-bond limits. The BEM-predicted number and spatial distribution of unpaired electrons correlate strongly with density-functional-theory diradical character, local magnetic moments, optimized C–C bond lengths, and relative energies across a broad set of GNFs. The resulting framework offers a graph-based and physically transparent route for screening open-shell carbon nanostructures and for designing tunable molecular spins without requiring an increase in the maximum Clar number.

We consider an infinite one dimensional array of alternating charges embedded in a two-dimensional configuration space and subjected to a weak static electric field transverse to the lattice axis. Expansion of the Coulomb interaction about a lattice site gives a transverse restoring stiffness $\kappa \propto \zeta(3)/L^3$, defining the oscillator length $a_y$, while Bloch periodicity is retained along the lattice direction and the transverse motion is represented in a harmonic basis. The Coulomb matrix elements are governed by the dimensionless scale $\eta_{r-s}$, which couples the reciprocal-lattice transfer to the transverse oscillator length. A regularized one dimensional extension is also introduced through Coulomb regularization, yielding a finite diagonal offset and an exponentially decaying even-transfer coupling in reciprocal space. Small $\eta_{r-s}$ yields logarithmic, parity-dependent transverse-state coupling, while large $\eta_{r-s}$ approaches the one-dimensional Coulomb limit. In the finite-order spectrum, the latter approaches the Kronig Penney reference toward the band edge while retaining distinct Brillouin zone curvature. The formulation therefore identifies two characteristic quantities of the alternating lattice: the transverse restoring stiffness and the one-dimensional Madelung form, while retaining the two dimensional structure required to describe the response to a transverse electric field. Keywords: alternating charge lattice; Bloch states; Coulomb interaction; transverse electric field; regularization; reciprocal space coupling; Brillouin zone spectrum.

We present a generic solution for the relative motion of two diffusiophoretic prey-predator particles of arbitrary chemical activity Ai and radius Ri, where i = 1;2 refers to the predator and prey, respectively. Using the Lorentz reciprocal theorem, we investigate the impact of radius ratios and chemical reaction rates on the interaction between the particles. Our study reveals four distinct regimes of interaction, similar to the findings of Nasouri & Ramin (Phys. Rev. Lett., vol. 124, 2020, pp. 168003) for particles of identical sizes: (i) the prey particle escapes; (ii) two particles reach a stable equilibrium distance; (iii) two particles reach an unstable equilibrium distance where the prey is captured below it and escapes above it; (iv) the prey particle is captured. Unlike previous work, we differentiate between regimes with near-field and far-field interactions, which can be either attractive or repulsive, and find that the boundary between (i, iii) and (ii, iv) represents the transition from the attraction to repulsion in the far field, given by jA1=A2j = (R2=R1)2, while the transition between (i, ii) and (iii, iv) represents the interaction transition for particles in close proximity. We also perform three-dimensional simulations of prey-predator systems, which validate our theoretical predictions. Our study extends the applicability of the Lorentz reciprocal theorem to prey-predator system and quantitatively obtains interaction regime transition curves by distinguishing near-field and far-field interactions.

High-order harmonic generation (HHG) in solids has emerged as a powerful probe of symmetry and topological properties in quantum materials. In this work, we investigate the HHG response in one-dimensional solids with edge or midgap states under global and local illumination. We numerically compute the HHG spectrum for the Su-Schrieffer-Heeger (SSH) model with next-nearest-opposite sublattice hopping, dubbed the extended SSH (ESSH) model, and the Rice-Mele model, a one-dimensional system with broken inversion symmetry introduced via staggered on-site potentials. By contrasting the spectral features of the ESSH and Rice-Mele models under global illumination, our analysis reveals that although midgap states provide additional pathways for transitions, the resulting interference is destructive, leading to spectral features distinct from those of edge states. Furthermore, when a single boundary of the topological insulator is locally illuminated, the HHG spectrum of the edge states exhibits vanishing odd harmonics, leaving even harmonics dominant in the spectrum. We identify this even-harmonic selection rule as a consequence of the zero-energy character of the edge states and the particle-hole symmetry of the system, which enforces even field parity of the zero-mode response. These findings reveal that the spatial location of the laser illumination offers a route to control the symmetry of the system, thereby selectively suppressing or enhancing even- and odd-order harmonics in low-dimensional nanostructures.

Ion channels and pumps drive ion-selective currents through cell membranes at localized sites, yet a cell's electrical state is routinely summarized by a single transmembrane voltage. Combining theory and numerical simulations, we resolve the spatiotemporal dynamics of charge reorganization driven by a localized current on a spherical membrane vesicle. At early times, the response is insensitive to membrane geometry: as in the case of a flat membrane (arXiv:2407.11947; arXiv:2508.14001), the transmembrane voltage decays in a monopolar fashion, varying inversely with distance from the source, and crosses over to a dipolar tail that scales as the inverse cube of distance. Under sustained current, this monopolar response spreads outward from the source. Because the vesicle is closed, this response cannot persist indefinitely; once the monopolar front traverses the entire vesicle, the subsequent charging dynamics is dominated by a spatially uniform mode corresponding to capacitive charging of the membrane. We further decompose the bulk potentials into an electrostatic image-charge component that generates the bulk electric fields and a spatially uniform capacitive mode that can be represented as an equivalent circuit. We also derive a nonlocal cable equation governing the transmembrane voltage dynamics and show that the uniform mode is its long-time solution. This work provides a first-principles basis for the electrophysiological simplification of an electrotonically compact cell.

Barocaloric (BC) molecular crystals exhibit order-disorder phase transitions that o9er a promising basis for solid-state heating and cooling. However, rational design of these next-generation materials requires microscopic understanding of the molecular dynamics that drive the transitional entropy change. Quasi-elastic neutron scattering (QENS) techniques including inelastic fixed-window scans (IFWSs) enable the direct probing of such molecular motions throughout thermodynamic phase transitions. Here we present a QENS-IFWS global fitting methodology for systematically investigating the molecular dynamics underpinning BC performance in molecular crystals. We demonstrate this methodology on neopentyl glycol (NPG) and three derivatives spanning chemically distinct routes to dynamical perturbation. By fixing attempt frequencies across samples, we observe measurable differences in the relative activation energies and mobile fractions of hydroxymethyl and full-molecular rotations. The largest observed e9ect is on the hydroxymethyl rotation activation energies, which is closely related to hydrogen bond network stability, ranging from -3.6% to +11.1% in the derivatives compared to pure NPG. The capability of this global fitting strategy to extract subtle variations in molecular rotations highlights QENS as a versatile design tool for guiding BC molecular crystal design.

We present a theoretical study of optical manifestations of loop currents in Haldane's model and in time-reversal-breaking superconductors. For Haldane's model, we calculate the expectation value of loop currents in terms of model parameters and relate it with the integrated optical spectral weight for the frequency-dependent ac Hall conductivity. Thus, experimental measurements of the latter can provide information about the presence and magnitude of steady loop currents in the system. Then we elaborate on loop currents in a chiral superconductor on the honeycomb lattice, studied earlier by Brydon et al. (2019). We demonstrate that a sharp optical absorption peak in the ac Hall conductivity originates from excitations between the lower and upper Dirac bands, activated by the time-reversal-breaking superconductivity. The frequency of the peak is twice the energy difference between the Fermi level and the Dirac point. The optical spectral weight of the peak is directly related to the magnitude of loop currents induced in the unit cells by the chiral superconducting pairing, in similarity to Haldane's model.

Identifying atomic defects at elevated temperature is difficult because thermal fluctuations blur the local symmetry that both geometric heuristics and supervised classifiers rely on: trustworthy labels exist in low-temperature reference configurations, while the high-temperature regime where robust analysis matters most is effectively unlabeled. We cast this as a cross-temperature domain-shift problem and align the two domains at three levels: an equivariant denoiser at the input level, cross-temperature contrastive learning at the representation level, and a morphology-aware regularizer that steers predictions toward the compact geometry of physical defect structures. Because no atom-wise truth exists at temperature, we further introduce a label-free evaluation suite that scores predicted defect structures along five spatial and physics-based axes, enabling model assessment and selection without high-temperature labels. Near the melting point, the framework identifies vacancies and self-interstitial atoms across face-centered-cubic, body-centered-cubic, and hexagonal-close-packed iron systems with every interstitial localized and zero false detections in every vacancy system against Wigner-Seitz ground truth, with no high-temperature labels used in training. It sustains this fidelity on a million-atom, 2.5 ns trajectory, resolving single vacancy hops and complete Frenkel-pair recombination, and captures grain-boundary phase transformations in aluminum bicrystals, distinguishing two nucleation modes. Multi-level domain alignment thus offers a practical, label-efficient route to temperature-robust structural analysis of large-scale molecular dynamics.

Here, we explore component-dependent local lattice distortions in polycrystalline, equiatomic, face-centered cubic CrMnFeCoNi high-entropy alloys and their modifications induced by dilute interstitial carbon. Multi-edge extended X-ray absorption fine structure spectroscopy combined with reverse Monte Carlo analysis reveals that the Cr component experiences the most substantial local distortions, independent of the temperature of prolonged annealing treatments (993 K or 1373 K) and the nominal carbon content (0 to 0.8 at.%). The static disorder around Cr atoms was found to increase markedly and monotonically upon carbon alloying, whereas Mn, Fe, Co, and Ni demonstrate weaker and non-monotonic tendencies. The carbon-induced lattice distortions extend over several coordination shells, indicating the pronounced effect of the carbon presence on the local environment around Cr absorbers. First-principles density functional theory and finite-temperature molecular dynamics simulations confirm the greater impact of carbon on the local lattice distortions around Cr than around the other $3d$ constituent elements, based on the previous finding that carbon preferentially occupies Cr-rich interstitial sites. These results provide decisive hints towards the atomistic origin of the non-monotonic diffusion behavior previously reported for carbon-doped CrMnFeCoNi alloys, and are noticeable for understanding the carbon-induced phase transitions in compositionally complex systems.

Conventional simulation of current-driven magnetization relies on fine-step integration of the spin-transfer-torque Landau–Lifshitz–Gilbert equation, creating a computational bottleneck in parameter sweeps and control searches. In this work, we propose a physics-constrained neural flow map that learns finite-time dynamics directly on the unit sphere. The model maps the current magnetization, spin-torque strength, and requested time span to a future state in a single forward pass. Tangent-space projection and spherical retraction preserve unit magnetization during recursive, composition-consistent rollout. We validate the framework on single-spin trajectories under in-domain torques and previously unseen but stronger drive. Beyond the training horizon, it achieves an in-domain root mean square error of $0.00425$ with norm drift at the $10^{-7}$ level. The flow outperforms an adapted Long Short-Term Memory (LSTM) in in-domain accuracy and geometric stability, although the LSTM retains slightly lower out-of-distribution state error. The resulting geometry-preserving propagator reduces reliance on fine-step integration and enables physically admissible long-horizon prediction.

We present a kinetic Monte Carlo (KMC) modeling approach to describe the stochastic dynamics of a peptide molecule spanning nanosecond to second timescales. The dynamics of protein conformational changes is interpreted at a local level in terms of dihedral transitions. Taking Trp-cage miniprotein as an example, the KMC model "learns" about the transitions from multiple MD trajectories. Training is based on local divide-and-conquer strategy that identifies the discretized backbone dihedral states as building blocks for the conformational space, along with associated transition rates of dihedral flips to describe the conformational state-to-state dynamics. A key feature in our approach is the incorporation of backbone correlations, such that rates are conditioned on the local environment and steric coupling. We show that with the correlations built-in, the KMC model closely matches MD. Such an approach is shown to reach second timescales in a few CPU hours on a standard desktop computer, and can easily yield multiple stochastic realizations of the conformational dynamics. Our KMC model construction scheme should be generally applicable to a wide range of proteins, and can be used for bridging local flexibility to protein-wide dynamics.

The nudged elastic band (NEB) method is a widely used algorithm for determining minimum energy paths and transition states in chemical reactions and phase transitions. In this work, we present the implementation of different NEB algorithm schemes in the CRYSTAL code, a quantum mechanical ab initio program for the calculation of electronic properties of condensed matter systems, based on Hartree-Fock and density functional theory. The use of a set of localized Gaussian-type functions to expand the wavefunction permits a very efficient evaluation of the exact exchange series for the hybrid exchange-correlation functionals. Therefore, our implementation allows an accurate characterization of transition states in both molecular and condensed phase systems, at the hybrid functional level of theory. The theoretical framework, including the force projection scheme, tangent estimation, optimization strategies, as well as the extensions of the method with climbing image and variable spring constant variants, is recalled. Then, the NEB algorithm is validated through a series of benchmark tests: two molecular reactions (a collinear proton transfer process and the keto-enol tautomerization in formamide) and a proton exchange process in a periodic chabazite zeolite. Our results are in excellent agreement with experimental and previous theoretical data, confirming the accuracy and applicability of the implementation. This work opens the possibility for future studies of complex reactive processes on extended periodic systems, using hybrid functionals.

Hilbert-space ergodicity (HSE) provides a new framework for studying thermalization in driven quantum systems, complementing the eigenstate thermalization hypothesis, which is restricted to static systems. This ergodicity is hierarchical: by quantifying how randomly the dynamics explores the Hilbert space, one obtains a family of levels termed $k$-HSE. While HSE has been observed at the lowest and highest levels, finite-order HSE dynamics remains largely unexplored due to the difficulty of constructing such drives. Here, we explore this intermediate regime and uncover its distinctive physics. We first propose and prove that a family of $m$-tone drives on qubits realizes $k$-HSE up to $k = 2m{-}3$, with drive parameters determined at $O(k)$ cost. Using a single nitrogen-vacancy center in diamond, we verify this design by showing that a 3-tone drive realizes 3-HSE, with fourth-order statistics depending on the initial state. Further in-depth theoretical analysis shows that this initial-state dependence is generic across drives, demonstrating the possibility of recovering the initial state from higher-order statistics even when the dynamics is ergodic. Our work broadens the study of quantum ergodicity and reveals intriguing physics within its hierarchy.

The fermionic Tonks-Girardeau gas is an exactly solvable model realizing a conventional macroscopic condensate of p-wave Cooper pairs. Here we demonstrate that, when confined by a trapping potential, it also hosts unconventional odd-frequency pairing, i.e., pair correlations with s-wave symmetry that are only present with a finite time delay t between fermions forming a pair. Quantitative results for fixed particle number are obtained using a generalization of Yang's theory of off-diagonal long-range order to define a t-dependent order parameter that is antisymmetric under combined t inversion and exchange of fermion-pair indices. Odd-frequency pairing in the fermionic Tonks-Girardeau gas is found to be a mesoscopic effect, localized at the system's boundary and therefore nonextensive thermodynamically. Our results show that this elusive hidden order is accessible in systems having fixed particle number, suggesting new avenues towards its experimental realization and further detailed study.

In low-field, lightweight, pole-pieceless permanent-magnet MRI systems built with sintered Nd-Fe-B or Sm-Co magnets, the rapid switching of gradient fields readily induces eddy currents in the sintered magnets, leading to image artifacts. To address this, we report for the first time a Sm-Fe-N permanent-magnet MRI system based on anisotropic Sm-Fe-N bonded magnets, whose high electrical resistivity reduces the eddy currents in the X, Y and Z directions to 0.093%, 0.172% and 2.38%, respectively, while a magnetic field inhomogeneity below 150 ppm is achieved at the boundary of a 220 mm diameter of spherical volume (DSV). Compared with sintered Nd-Fe-B and Sm-Co magnets, using Sm-Fe-N bonded magnets as the source of the static magnetic field not only suppresses eddy currents but also makes a closely tiled, densely packed magnetic-circuit layout feasible, providing a more uniform static magnetic field for the MRI system. Imaging results free of obvious geometric distortion and banding artifacts further indicate that the Sm-Fe-N magnet system delivers low eddy currents and high static magnetic field homogeneity.