Papers

We investigate the effect of a single-ion anisotropy on the bilinear-biquadratic spin-1 J1-J2 chain, focusing on the quantum phase transitions out of the trimerized phase. Using large-scale density matrix renormalization group simulations, we uncover a rich phase diagram comprising five gapped phases and, remarkably, two critical floating phases. These incommensurate Luttinger liquid phases emerge from the proliferation of non-magnetic domains - 0-states and dimers - within a trimerized background and are confined to the zero magnetization sector, while magnetic excitations remain gapped. We show that the transition between the topological Haldane phase and the floating phases are governed by a composite critical line with central charge c=2, consistent with a coexistence of magnetic and non-magnetic critical modes. Our results shed new light on the long-standing problem of the Haldane-trimerized transition.

We investigated the size dependence of the metal-insulator transition (MIT) in Cr-doped V2O3 nanocrystals by photoemission spectroscopy using complementary probing depths, together with magnetic susceptibility measurements. Photoemission spectra show that MIT signatures persist down to an average particle size of 5.6 nm, and magnetic susceptibility measurements exhibit a nearly size-invariant transition onset. The contrast between surface-sensitive and deeper-probing photoemission spectra reveals that the transition survives in the nanocrystal interior. At the same time, the spectra indicate a systematic suppression of coherent quasiparticle weight with decreasing size, pointing to the growth of an insulating surface dead layer. These results demonstrate that nanoscaling does not intrinsically eliminate the MIT itself, but progressively enhances the influence of surface-driven insulating behavior, thereby providing insight into the practical limits of miniaturizing Mott-based devices.

High-harmonic generation is a sensitive all-optical probe of symmetry and electron dynamics in solids. Here, we use first-principles time-dependent density functional theory (TDDFT) to study high-harmonic generation in T$_d$-WTe$_2$, a two-dimensional semimetal with switchable out-of-plane ferroelectric polarization driven by interlayer sliding. We show that the mirror-symmetry breaking underlying the ferroelectric state produces robust signatures in polarization-resolved high-harmonic spectra, enabling optical identification of the polarization state. By incorporating interlayer shear motion in coupled electron-lattice TDDFT simulations, we further show that the 0.24 THz shear mode is slow enough to remain effectively decoupled from the ultrafast electronic response responsible for harmonic emission. Our results establish high-harmonic spectroscopy as a non-invasive probe of sliding ferroelectricity and lattice symmetry in two-dimensional quantum materials.

In the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case of light-harvesting complexes, they encode the frequency-dependent coupling of electronic excitations in pigment molecules to their environment, reflecting contributions from both intrinsic vibrational modes and the protein surrounding. In particular, the low-frequency components of the spectral densities are crucial for exciton transfer between pigment molecules. Apparently, slow internal modes of bacteriocholophyll molecules in the gas phase are less well represented by common force fields based on classical molecular dynamics (MD) simulations. Here, we demonstrate that Born-Oppenheimer molecular dynamics (BOMD) based on the numerically efficient density functional-based tight-binding approach can accurately recover these low-frequency features, whereas normal mode analysis captures them only partially. In contrasting approaches for determining spectral densities, the low-frequency region of the spectral densities obtained is only associated with protein fluctuations; the usage of BOMD, however, also captures the low-frequency contributions arising from slow intramolecular vibrations of the pigment molecules themselves. Notably, this behavior is consistently observed for both the flexible B800 and the more rigid B850 rings in light-harvesting 2 (LH2) complexes of purple bacteria, as well as in the Fenna-Matthews-Olson (FMO) complex of green sulfur bacteria. Interestingly, we also find that the spectral densities of the pigments in the B850 ring of LH2 are not influenced by the environment, i.e., the gaps between ground and first excited state are not changed significantly by the fluctuations of the protein environment.

High-entropy alloy (HEA) catalysts are commonly modeled as homogeneously mixed surfaces, although thermodynamic driving forces can produce surface segregation and chemical ordering. Here, we test the validity and practical limits of this approximation by comparing random homogeneous slabs with surfaces annealed using cluster-expansion Monte Carlo (CEMC) against three published high-throughput composition-activity datasets for the oxygen reduction and hydrogen evolution reactions. Monte Carlo-based uncertainty quantification simulations propagated uncertainties in catalyst composition and predicted binding energies through 10,000 trials. CEMC generally improved agreement with experiment, but the advantage is not robust, and neither model reliably reproduces experimental composition-activity map. Structural analysis revealed surface segregation, rather than short-range ordering, is the primary origin of the difference between the models. Nevertheless, the element-conditioned binding-energy ranges of the two models largely overlapped, supporting the use of homogeneous slabs for rapid screening of elemental combinations.

Electron-doped cuprates require not only electron doping by chemical substitution but also post-growth reduction annealing for realizing superconductivity. However, electron concentration can also be varied by reduction annealing, making it challenging to disentangle the respective influences of electron concentration and oxygen non-stoichiometry. Here, by combining alkali-metal dosing and angle-resolved photoemission spectroscopy, we monitored changes in the electronic structure of an electron-doped cuprate while supplying additional electrons to its surface without modifying oxygen content. Whereas a Fermi surface reconstruction due to long-range antiferromagnetic order was suppressed by alkali-metal deposition, the pseudogap – which is associated with short-range spin/charge correlations and can be suppressed by efficient reduction annealing – was found to persist. The results highlight significant contribution of impurity oxygen atoms to pseudogap formation in electron-doped cuprates.

The task of learning patterns is typically associated with systems that update parameters on fixed architectures, such as neural networks, where learning proceeds through continuous optimization. Here, we demonstrate that pattern learning can also emerge in reconfigurable cellular tissue, where both mechanical parameters and network topology evolve. Using a three-dimensional vertex model, we show that cellular packings can be trained to realize prescribed cell stress patterns through a contrastive learning algorithm to update hidden-cell shape indices. We find that learning is intrinsically collective, requiring coordinated, system-wide parameter adjustments, with learnability governed by an interplay between mechanical state, capacity, and training protocol. In particular, the rigidity of the tissue controls an effective exploration-exploitation tradeoff: fluid-like regimes enhance exploration through cellular rearrangements, while rigid regimes constrain dynamics and favor exploitation of existing configurations. These rearrangements introduce discontinuous learning dynamics, enabling the system to transition between distinct local minima in the cost function landscape. As the ratio of target cells to the total number cells in the packing or constraint load increases, learning becomes slower, more heterogeneous, and increasingly dependent on rare rearrangements that allow escape from geometrically constrained states. Finally, training cells in sequence, in contrast to parallel protocols, provides an alternative route that can be more robust but generally takes longer to train for the constraint loads studied. These results suggest a learning phase diagram governed by constraint load, cell packing rigidity, and training protocol. By enabling the training of localized internal states, this work positions tissues not only as adaptive materials, but as nonconventional AI platforms.

CeTe$_3$ is a van der Waals antiferromagnet composed of magnetic [CeTe]$^+$ layers coupled to highly conducting Te$^{0.5-}$ square nets. Its simple quasi-two-dimensional electronic structure and cleavable nature make it an appealing platform for exploring correlated magnetism in reduced dimensions. To clarify the nature of its low-temperature state, we performed single-crystal neutron diffraction down to 0.3 K, complemented by scanning tunneling microscopy. A magnetic transition near 1.5 K gives rise to incommensurate Bragg peaks at $q_{\pm}\sim(\pm0.17,0,0.31)$, consistent with a double-$q$ magnetic order whose moments are predominantly aligned along the $c$ axis. The strongly reduced ordered moment is consistent with enhanced quantum fluctuations driven by $c$-$f$ hybridization, while the deviation of the propagation vectors from simple nesting suggests a coupling to residual charge-density-wave instabilities of the quasi-one-dimensional Te-derived bands. These results indicate that CeTe$_3$ hosts a correlated magnetic ground state where spin and itinerant charge degrees of freedom are intimately linked in the van der Waals limit.

The discovery of femtosecond laser-induced ultrafast demagnetization in 1996 opened a new field, femtomagnetism, in which magnetic order can be quenched on timescales shorter than a picosecond. This seminal observation revealed that angular momentum can be transferred out of the spin system with unprecedented speed, launching intense efforts to disentangle the roles of electrons, phonons, and spins in the non-equilibrium regime. Soon it became evident that ultrafast demagnetization generates spin-flips, spin polarization, magnons and spin currents, providing new channels for angular-momentum flow. These insights laid the foundation for linking femtomagnetism with spintronics. An emblematic breakthrough in this evolution is the helicity-independent single-pulse all-optical switching (AOS) observed in rare-earth transition-metal (RE-TM) ferrimagnets such as GdFeCo. This mechanism, operating at femtojoule-scale energies and without external magnetic fields, establishes RE-TM alloys as benchmark systems for understanding and exploiting angular-momentum flow at the femtosecond timescale. Building on these concepts, the combination of ultrafast optical excitation with spintronic devices has demonstrated deterministic magnetization reversal driven by femtosecond pulses in spin valves and tunnel junctions, including rare-earth-free systems. Ultrafast spin injection, acting analogously to spin transfer torque but operating three orders of magnitude faster, allows reversal of both ferromagnetic and ferrimagnetic layers. By enabling ultrafast and energy-efficient switching, ultrafast spintronics promises scalable technologies for high-speed information processing while raising fundamental questions about angular momentum transfer in strongly out-of-equilibrium quantum materials.

We demonstrate the applicability of large-angle convergent-beam electron diffraction (LACBED) for Burgers vector determination in monoclinic $\beta$-Ga$_2$O$_3$. The inner product $g \cdot b$ in this non-orthogonal system can be evaluated without a metric tensor by using the dual relationship between real and reciprocal lattice bases. Based on this framework, Burgers vectors of dislocations introduced by nanoindentation were unambiguously determined from LACBED node counts. The results are consistent with weak-beam dark-field imaging, confirming the effectiveness of LACBED for $\beta$-Ga$_2$O$_3$.

We clarified the physical mechanism of superconducting strip single photon detectors (SSPDs) with optical cavities by using transmission line and impedance models. By introducing the transmission line model, we derived the analytical formulae for the absorptance of SSPDs with optical cavities. We compared the absorptance obtained from the analytical formulae for SSPDs with single-side, double-side, and dielectric multi-layer optical cavities against the results of numerical simulations. The comparison showed that the results were nearly identical. By introducing the impedance model, it was clearly shown that the SSPDs with optical cavities achieved the maximum absorptance when their input impedance of the SSPDs with optical cavities matched the impedance of the input medium. The design concepts proposed in this study are applicable to other superconducting detectors, such as microwave kinetic inductance detectors and transition-edge sensors.

Synthetic materials are obtained by assembling atoms or artificial atoms into regular arrays, thereby forming artificial crystals that offer powerful platforms to emulate and explore condensed-matter phenomena in highly controlled settings. They enable probing outstanding questions in many-body physics and designing new phases of matter with no direct analogue in nature. Beyond their fundamental interest, these materials hold potential for future technological applications through the emergence of novel concepts and functionalities. Synthetic materials have been engineered using a wide range of physical platforms, including both natural atoms and fabricated artificial atoms in the solid-state. A particularly intriguing approach relies on photons. When confined in optical cavities and strongly coupled to matter excitations, photons acquire an effective mass and can experience interactions, giving rise to hybrid light-matter quasiparticles known as polaritons. By arranging polaritons in periodic structures, one can engineer synthetic photonic materials with tailored band structures and controllable interactions, offering a promising route toward exploring strongly correlated photonic phases. This chapter focuses on a solid-state realization of such systems: exciton polaritons confined in semiconductor microcavities. Following a general introduction, we describe how photon mass and photonic band structures emerge from cavity confinement, and how interactions arise via strong coupling to excitons in quantum wells. We finally review how these ingredients can be used to explore rich physics from the mean-field to the quantum regime.

We study first-order (single-magnon) inelastic light scatterings in spin-$\frac{1}{2}$ two-dimensional quasiperiodic antiferromagnets in comparison with those emergent on periodic lattices. Unlike second-order (two-magnon) Raman scatterings based on an exchange interaction between neighboring spins, the present observations involve an indirect electric-dipole coupling which proceeds through a spin-orbit interaction. We discuss the nearest-neighbor antiferromagnetic XXZ Hamiltonian on various quasiperiodic and periodic bipartite lattices. The first-order spectra, of our present interest, consist only of rotation-invariant and mirror-symmetric magnons, while the second-order ones cannot select any particular magnon. With the exchange anisotropy moving away from the Ising limit toward the Heisenberg isotropic point, every initial delta-function peak bifurcates or divides into more in each individual manner on quasiperiodic lattices, while it remains singly peaked all the way on periodic lattices. Such splittings depend on how many types of isocoordinated sites for each coordination number and relative positions between those of the same type. A perpendicular-space representation of the first-order Raman spectrum serves as a fingerprint of each quasiperiodic tiling.

We report the growth of high-quality single crystals of the magnetic topological semimetal EuAuBi using a Pb flux method, which effectively suppresses the formation of secondary Au2Bi impurity phases that were prevalent in the previously reported Bi flux grown crystals. This growth optimization enables reliable investigation of the intrinsic physical properties of EuAuBi. Importantly, Pb flux growth stablilizes c axis oriented single crystals, enabling Hall measurements in a previously unexplored geometry. In this configuration (I parallel to c, B perpendicular to c), a finite residual Hall contribution, known as topological Hall signal emerges below the antiferromagnetic ordering temperature and within a narrow magnetic field range. This Hall contribution coincides with the metamagnetic transitions, anomalies in magnetoresistance, and an additional feature in field-dependent specific heat, indicating strong coupling between the electronic transport and field induced magnetic reconstructions. Consequently, these findings underscore the significance of crystal orientation in uncovering topological transport signatures in magnetic semimetals such as EuAuBi.

We study the out-of-equilibrium spinodal-like behavior of three-dimensional (3D) $q$-state Potts models (for $q\ge 3$), observed when the temperature is quenched across the first-order transition (FOT) point $\beta_{\rm fo}=T_{\rm fo}^{-1}$. We consider a standard quench protocol, in which high-temperature configurations, thermalized at $\beta_i<\beta_{\rm fo}$, are driven across the FOT by a purely relaxational dynamics at $\beta>\beta_{\rm fo}$. We focus on the emergence of spinodal-like behaviors in the thermodynamic limit, associated with the dynamic phase change. We argue that, if the nucleation of smooth droplets is the relevant mechanism of the post-quench phase change, for sufficiently small $\beta_{\rm fo}-\beta_i>0$, the time-dependent energy density should scale in terms of $\rho = (\ln t)^{3/2} \delta$, where $\delta = \beta/\beta_{\rm fo}-1$, with a discontinuity at a particular value $\rho=\rho_s>0$. This implies the emergence of a spinodal-like behavior, whose time scale $\tau$ increases exponentially as $\ln \tau \approx (\rho_s/\delta)^{2/3}$ in the limit $\delta\to 0^+$. We present a numerical analysis of the quench protocol in the 3D $q=6$ Potts model, which supports the above spinodal-like scenario.

The free motion of charged colloids within ionic solutions and in the vicinity of charged boundaries, is a phenomenon that occurs in various natural, biological and industrial settings. Here, we develop an electrohydrodynamic lubrication theoretical framework, in order to characterize such a motion in the case of an infinite rigid cylinder near a rigid wall. Combining hydrodynamic lubrication theory, Debye-H\”uckel electrostatics, and Nernst-Planck electrokinetics, we derive the three coupled equations of motion for the normal, longitudinal and rotational degrees of freedom of the cylinder, which are then investigated numerically and through asymptotic analysis. Our results reveal complex behaviours, beyond existing asymptotic electroviscous-lift expressions, and extend the classical Faxen-Brenner-like mobility matrix when surface charges and dissolved ions are incorporated.

Wurtzite ferroelectrics such as scandium-doped aluminum nitride (AlScN) are promising for next-generation memory because of their compatibility with semiconductor processes and strong spontaneous polarization. Ferroelectric switching in these materials is typically attributed to doping-induced softening of the bulk switching barrier. However, recent reports of proximity ferroelectricity, in which undoped AlN layers up to 500 nm thick fully switch in AlN/AlScN multilayers, challenge this view. Here, we reveal an alternative switching mechanism mediated by high-Miller-index domain walls, long overlooked due to their complex geometry and presumed instability. Using first-principles calculations and machine-learning molecular dynamics simulations, we show that these walls, once nucleated, migrate with exceptionally low barriers. The Sc dopants play a dual role: they stabilize high-index walls and thereby promote nucleation, while also introducing pinning that hinders wall motion. In multilayers, our simulations demonstrate that mobile domain walls nucleated in AlScN can propagate deep into adjacent AlN, where they move easily without dopant pinning, enabling low-field switching across thick undoped layers. This microscopic divide-and-conquer mechanism resolves the puzzle of proximity ferroelectricity and highlights high-index interfaces as an underexplored lever for controlling ferroelectric switching.

We present a microscopic theory of chirality-induced orbital selectivity (CIOS) in helical crystals, in which truly chiral phonons selectively transfer angular momentum to electronic orbital degrees of freedom. For a threefold helical crystal with line-group symmetry $L3_1$, we show that phonon-induced local rotations generate a rotational electron-phonon interaction proportional to $\hat{L}^{\pm}$, which drives the orbital transfer $m_{\ell}\to m_{\ell}-m_{s}$ in accordance with crystal angular momentum (CAM) conservation, where $m_{s}=\pm 1$ denotes the eigenvalue of the phonon rotational mode. Evaluating $\langle\hat{L}^{z}\rangle$ to leading order in perturbation theory, we find that the orbital response is suppressed near the $\Gamma$ point and the BZ boundary, and enhanced at intermediate wave vectors – a feature intimately tied to the degeneracy structure of the phonon bands.

We report the realization of a metallic flat band in the marcasite compound MnSb$_2$. The material was synthesized under high pressure, and its crystal structure was established by X-ray diffraction. Electrical and thermoelectric transport measurements reveal signatures of a flat band near the Fermi level that persist across three structural, magnetic, and electronic transitions. These observations are supported by extensive density-functional-theory calculations. Related marcasite diantimonides, including FeSb$_2$ and CrSb$_2$, also host flat bands, but these lie far from the Fermi level and therefore do not produce a metallic flat-band state. MnSb$_2$ therefore emerges as the only known metallic marcasite antimonide in which a flat band lies in the vicinity of the Fermi level.

We investigate phase separation dynamics in a binary mixture subjected to a moving cooling source from which cold temperature fronts propagate radially outward into the mixture. The motion of the source introduces two distinct velocity scales: $v_s$ associated with the translation of the source, and $v$ related to the propagation of the cooling thermal fronts. Competition between the two velocities determines how long a region of the fluid experiences a temperature change, which directly controls phase separation. A modified Cahn Hilliard Cook framework is employed, incorporating explicit coupling between the time-dependent temperature and concentration fields. Our numerical simulation results reveal that the evolving patterns and kinetics strongly depend on both the ratio and absolute magnitudes of these two competing velocities. Same value of $v_s/v$ yields distinctly different patterns for different $v$. The temperature profile delineating spatial regions with local temperatures above and below the demixing temperature controls the shape of the patterns formed. The rich parameter space enables one to engineer desired pattern structures by tuning the two velocities.

Crystalline defects are generally regarded as static phonon scatterers that irreversibly suppress thermal transport. Here we show that elastic strain can reversibly modify dislocation-associated strain fields and strongly alter heat conduction. Using in situ strain-dependent time-domain thermoreflectance measurements, we observe a reversible enhancement of thermal conductivity in GaN by 23% under only 0.21% uniaxial strain. High-resolution X-ray diffraction reveals progressive narrowing of the symmetric (0002) reflection, indicating a reduction in the distribution of lattice rotations and heterogeneous strain. High-resolution electron backscatter diffraction directly shows that the spatial autocorrelations of multiple strain components decay over progressively shorter distances with applied strain, providing real-space evidence for enhanced screening of long-range strain fields. Raman spectroscopy further shows a non-monotonic evolution of the $E_{2}^{\mathrm{high}}$ phonon linewidth near the onset of the thermal-conductivity increase. Together, these results support a picture in which elastic strain reversibly reconfigures pinned dislocation lines and shortens the spatial range of their heterogeneous strain fields, thereby reducing phonon scattering. Our work establishes defect-associated strain correlations as a tunable degree of freedom for controlling thermal transport in crystalline solids.

Discrete time crystals are non-equilibrium phases of matter in periodically driven systems, characterized by robust subharmonic oscillations and broken discrete time-translation symmetry. Their long-lived coherent dynamics and resilience to imperfections make them promising resources for quantum sensing. A disorder-free discrete-time crystal probe can provide the quantum-enhanced estimation of the coupling parameter. Here, we extend this sensing mechanism to nonlinear interactions and show that this nonlinear profile strongly enhances the sensing precision by increasing the system-size scaling exponent of the quantum Fisher information. Our analytical discussion separates a rigorous seminorm upper bound from the physically relevant scaling realized by product-state probes in the time crystal regime. Numerically, we find that the quantum Fisher information retains its quadratic long-time growth with the number of Floquet cycles, while its system-size exponent increases approximately linearly with the nonlinearity exponent, identifying nonlinearity as a resource for quantum-enhanced sensitivity. We further show that stronger nonlinearities shrink the time crystal stability window, making the probe more sensitive to small deviations from the resonant condition. We also analyze the effect of imperfect pulses and show that such imperfections can enhance, rather than suppress, the information encoded in the evolved state. Finally, we discuss a digital implementation of the nonlinear DTC sensing protocol using superconducting qubits.

We have investigated the piezomagnetic (PZM) effect of the rare-earth-based g-wave altermagnet TbPt6Al3 by magnetization measurements of single-crystalline samples under uniaxial stress sigma. The magnetization in magnetic field along the trigonal a axis increases linearly with sigma for T < TN, indicating the emergence of PZM effect, while the theoretically predicted nonlinear PZM effect was not observed. PZM coefficient of Q11 at 2 K is obtained as 9.1 times 10^-3 mu_B/(f.u. MPa), which is larger by more than two orders of magnitude than those for other altermagnets and noncollinear antiferromagnets. Temperature dependence of Q11 below TN yielded the critical component beta as 0.28, whose value is close to that of the magnetic moment estimated by the neutron powder diffraction. We propose that the large Q11 and the large poling field of 10000 Oe to achieve the single-domain state in TbPt6Al3 are due to the strong relativistic spin-orbit coupling of the 4f electrons in the Tb3+ ions.

Spatially resolved characterization of the critical current density Jc in superconductors under high magnetic fields is crucial for both fundamental understanding and practical applications. However, conventional techniques primarily provide bulk-averaged values, making it difficult to resolve local variations of Jc, especially in high magnetic fields. In this work, we develop a magneto-optical imaging (MOI) technique that enables visualization of superconducting critical states in steady magnetic fields up to 13 T. This is achieved by employing a paramagnetic Nd-garnet indicator combined with a polarizing microscope system. Using this method, we directly image the magnetic flux distribution in a bulk single crystal of an iron-based superconductor Ba(Fe1-xCox)2As2 (x = 0.075) at 12 K and 20 K across the entire sample area (approximately 1 mm). From the measured magnetic field distributions, we quantitatively reconstruct the spatial distribution of the critical current density. The extracted field dependence of Jc is in good agreement with that obtained from conventional magnetization measurements. Furthermore, we demonstrate vector mapping of current flow within the sample by converting the magnetic field distribution into local current-density distributions. Our results establish high-field MOI as a powerful approach for spatially resolved evaluation of superconducting critical states and provide a new pathway for investigating inhomogeneous current transport in superconductors under high magnetic fields.

Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking dataset of 40~ps ab~initio molecular dynamics (AIMD) trajectories simulated at 300, 1000, and 2000 K for nine zinc- and zirconium-based metal-organic frameworks (MOFs): ZIF-8, CALF-20, MOF-10, MOF-5, MIP-206, UiO-66, UiO-67, UiO-66-NH2, and NU-1000. These trajectories capture equilibrium dynamics, thermally induced distortions, and early-stage decomposition events, including linker degradation and metal node aggregation. Subsequently, we use this dataset to benchmark five leading uMLIPs: ORB-v3, MACE-MP-0a, MACE-MPA-0, fairchem ODAC23, and fairchem OMAT. Our results reveal that ORB-v3 and fairchem OMAT achieve the lowest energy, force, and stress errors across all temperatures. However, all models exhibit significant error under high-temperature conditions. Long-timescale molecular dynamics simulations produced with ORB-v3 demonstrate that the generative error of uMLIPs far exceeds model losses captured during static validation, highlighting the limitations of current universal models for simulating high-temperature MOF dynamics. This work provides a benchmark for assessing the robustness of uMLIPs in extreme regimes and guides future development of potentials capable of accurately modeling the chemistry of high-temperature MOF dynamics.

We investigate the non-equilibrium topology of the steady state of a periodically driven, dissipative Su-Schrieffer-Heeger (SSH) chain using the ensemble geometric phase (EGP) $\phi_{\mathrm{EGP}}$, a generalisation of the Zak phase to mixed states. The coupling to thermal reservoirs is treated microscopically within Floquet-Born-Markov theory without the rotating-wave approximation. We classify the steady state rather than the generator of the dynamics, using its purity spectrum as the analogue of a band structure. We show that, within the EGP framework, the $\mathbb{Z}\times\mathbb{Z}$ structure of isolated chiral-symmetric Floquet SSH systems generally does not carry over to the steady state. Instead, the steady state carries a single invariant whose type is set by an underlying symmetry. When this symmetry holds, the invariant is $\mathbb{Z}_2$-valued, with quantised $\phi_{\mathrm{EGP}}=\pm\pi/2$ at all times and finite temperatures. The EGP can switch within a driving period, tracking the presence of edge modes in the open-boundary purity spectrum and thereby establishing a bulk-boundary correspondence. The fraction of each period spent in the nontrivial regime varies continuously with the driving frequency, and the switching disappears if the dependence of the dissipator on the drive is neglected. When the symmetry is broken, $\phi_{\mathrm{EGP}}$ is no longer quantised, but its winding over a drive period $T$ defines an invariant $\nu_T \in \mathbb Z$, with no purity-spectrum bulk-boundary correspondence. We propose that its changes signal temperature- and frequency-driven topological phase transitions. Our formalism extends to general quadratic fermionic systems with linear bath couplings.

Non-Markovian dynamics arise when a system is coupled to a bath with finite correlation time, producing memory effects that can modify finite-time thermodynamic behavior. We study this problem using a Markovian embedding of generalized Langevin dynamics generated by a Gaussian bath model. We show that the entropy production of the reduced non-Markovian description decomposes into the Markovian entropy production of the enlarged Markovian dynamics and a nonnegative correlation contribution associated with the system-auxiliary modes, establishing a hierarchy of entropy production under Markovian embedding. The resulting hierarchy yields embedding-independent thermodynamic trade-off relations, including entropic bounds, power-efficiency trade-off relations, thermodynamic uncertainty relations, and thermodynamic speed limits. These results clarify how bath memory modifies finite-time constraints on operational speed, engine performance, and current precision. We further show that the entropy-production hierarchy extends beyond Gaussian baths to more general classical and quantum bath models under appropriate thermodynamic conditions.

Kohn-Sham (KS) eigenvalues are routinely compared with angle-resolved photoemission (ARPES) and used as input for many-body methods, yet density functional theory (DFT) assigns them no physical meaning. For alkali and alkaline-earth metals, KS bandwidths overestimate ARPES measurements by 20-35%, a discrepancy that persists across all exchange-correlation functionals. We construct an effective field theory (EFT) of the inhomogeneous electron gas and show that two conditions imply KS bands are the quasiparticle bands, up to a frozen-core renormalization factor zcore: a scale separation between core excitation energies and the valence Fermi energy, and an approximate Galilean invariance of the uniform electron gas confirmed by diagrammatic Monte Carlo. This factor reflects dynamical core excitations that conventional pseudopotentials freeze out and no static potential can capture. The correction 1-zcore reaches 20-35% for alkali metals but falls below 5% for Al and Si, explaining both the failure and success of KS band theory. We derive a closed-form post-SCF formula and validate it for Li, Na, K, Ca, Mg, Al, and Si; the predicted quasiparticle bands resolve the long-standing ARPES bandwidth discrepancy, matching embedded dynamical mean-field theory at negligible cost. This work also exemplifies first-principles agentic science, a direction particularly suited to the AGI-for-Science paradigm: an LLM-co-developed derivation with controlled approximations, verified symbolically and against a few experiments, becomes a deterministic harness for agentic scale-out, resolving simultaneously the LLM audit bottleneck and the non-falsifiability of fit-based AI-for-science.

We identify two fundamental properties of the Gor'kov Green's function of finite one-dimensional topological superconductors. In the low-frequency (low-energy) regime, the normal and anomalous Green's functions, which describe single-particle and Cooper-pair correlations, respectively, become identical up to a phase factor. Moreover, they exhibit pronounced nonlocality: correlations between the two ends of the system grow exponentially with system length, whereas local correlations at either end vanish in the zero-frequency limit. These striking features signify the emergence of unconventional nonlocal Cooper pairs associated with a nonlocal fermionic mode composed of hybridized Majorana end modes. The nonlocal Cooper pairs are directly linked to fermion parity and to the nonlocal transport properties of finite topological superconductors. By focusing on pair correlations, our analysis advances the understanding of Majorana nonlocality, a key concept in topological quantum computation.

Atomic-scale disorder shapes the potential energy landscape traversed by photocarriers, while the carriers themselves also dynamically reshape this landscape. However, resolving ultrafast photocarrier motion at atomic length scales has remained a central challenge in materials science. Here, we demonstrate that lightwave-driven terahertz scanning tunnelling microscopy (THz-STM) provides access to these dynamics by probing the ultrafast evolution of local electronic structure following resonant interband excitation. We introduce a generalized inversion protocol that reconstructs the time-dependent differential conductance directly from measured THz-STM data, enabling quantitative analysis of the photoexcited electronic structure without prior knowledge of the sample's properties. Applying this approach to the photoexcited GaAs(110) surface, we image the resulting femtosecond carrier dynamics by tracking the transient photocurrents produced by ultrafast shifts in the energy alignment of surface and bulk electronic states near individual surface defects. The reconstructed dynamics reveal time-dependent band bending induced by the photocarriers and highlight three key mechanisms that contribute to the ultrafast tunnel current response. Critically, terahertz time-domain sampling of the tip near-field, which both captures the waveform and demonstrates its invariance under sample photoexcitation, allows the intrinsic sample dynamics to be disentangled from the coherent sub-cycle dynamics induced by the terahertz driving field. We establish a new regime of ultrafast tunnelling spectroscopy that captures transient electronic structure and dynamic band alignment with unprecedented spatio-temporal resolution, which has significant implications for understanding carrier transport, defect-mediated processes, and the development of optoelectronic technologies based on dynamically tunable materials.