Papers

The fluctuation-dissipation theorem is a hallmark of equilibrium systems that stems from their time-reversal symmetry. In many non-equilibrium systems, in particular active ones, extensions and explicit violations of this theorem are used to assess their ”distance” to equilibrium. In Hamiltonian flocks, conservative yet non-Galilean models of polar liquids, previous work reported collective motion without the activity that usually underlies it. In this paper, we show that this model obeys a generalized time-reversal symmetry that yields a fluctuation-dissipation theorem that mixes position and polarity degrees of freedom. Due to the oddness of spin under time reversal, the system also obeys Onsager-Casimir reciprocity rather than standard Onsager relations. The coupling also induces rich spin orientation dynamics, including a non-trivial diffusion constant at long times. Finally, we show that considering the naïve time-reversal operation rather than the generalized one that leaves the system invariant leads to a spurious entropy production rate, that could be wrongly interpreted as a distance to equilibrium. Our findings suggest looking for possible extensions of time-reversal symmetry in active-looking systems, which may lead to yet unknown generalizations of the fluctuation-dissipation theorem.

Particle number fluctuations $N(t)$, measured in virtual observation boxes of an image or a simulation, offer a way to quantify particle dynamics when particle tracking is impractical, such as in high-density systems. While traditionally limited to equilibrium diffusive systems, we extend this approach – named “Countoscope” – to out-of-equilibrium self-propelled particles: Active Brownian (ABPs), Run and Tumble (RTPs), and Active Ornstein-Uhlenbeck Particles (AOUPs). For AOUPs, we leverage their Gaussian statistics to derive a general formula applicable to any Gaussian system. For ABPs and RTPs, we derive the intermediate scattering function (ISF) – and thus the correlations of $N(t)$ – using an exact perturbative expansion over the probability density fields, revealing key physical features of the ISF and of the number correlations. Our theoretical predictions for the mean-squared number difference $\langle \Delta N^2(t) \rangle = \langle (N(t) - N(0))^2 \rangle$ match stochastic simulations and exhibit three time-dependent scaling regimes: diffusive, advective, and long-time enhanced diffusive, reflecting the regimes of the mean squared particle displacement. We further uncover limiting laws in each of these regimes that are useful to quantify self-propulsion properties.

We present a comprehensive $^{31}$P and $^{65}$Cu nuclear magnetic resonance (NMR) study of the layered van der Waals magnet CuCrP$_2$S$_6$. The compound exhibits a sequence of structural and magnetic phase transitions: a high-temperature paraelectric state, followed by a quasi-antiferroelectric (QAFE) state near 185 K, a long-range antiferroelectric (AFE) phase below 150 K, and finally, antiferromagnetic (AFM) order below $T_\mathrm{N}$ = 30 K. The evolution of the NMR spectra, NMR shift, and spin-lattice ($T_1^{-1}$) and spin-spin ($T_2^{-1}$) relaxation rates provide direct microscopic fingerprints of these transitions. The splitting of both the NMR line and $T_1^{-1}$ below the AFE transition demonstrates the emergence of two inequivalent P sites. From $K - \chi$ analysis, we extract nearly isotropic transferred hyperfine couplings and show that the NMR shift anisotropy originates primarily from the dipolar contribution, in contrast to Mn$_2$P$_2$S$_6$ and Ni$_2$P$_2$S$_6$. We determine the ferromagnetic intralayer exchange $J_{intra}\approx$ -4.9 K from the Curie Weiss temperature, consistent with ferromagnetic layers antiferromagnetically stacked along the $c$ axis, and evaluate the Moriya high temperature relaxation rate including cross correlation effects of the P P dimer. Critical divergence of $T_1^{-1}$ near $T_\mathrm{N}$ yields a critical exponent $\gamma\simeq$ 0.45(4), placing CuCrP$_2$S$_6$ in a three dimensional Heisenberg universality regime.

We investigate the time- and momentum-resolved dynamics of matter waves undergoing elastic scattering from a disordered potential in the presence of spatially uniform SU(2) gauge fields. We derive the disorder-averaged density matrix as a function of time and momentum within the weak-localization regime. By accurately approximating the frequency dependence of the ladder and maximally crossed diagram series beyond the diffusion approximation, we describe short-time spin-momentum dynamics on timescales comparable to the scattering mean free time, for arbitrary strengths of the SU(2) gauge fields and disorder. We also present a cubic equation that determines the spin isotropization time, which gives accurate asymptotic forms in the limits where the spin-orbit length is much longer (Dyakonov-Perel spin relaxation regime) or much shorter than the scattering mean free path, as well as in the SU(2)-symmetric (persistent spin helix) limit. Comparison with numerical simulations over a broad range of spin-orbit coupling strengths shows quantitative agreement for the predicted spin isotropization time. The same framework also reproduces both the relaxation of the momentum distribution and the transient backscattering peak with a momentum offset coexisting with the robust coherent backscattering dip.

In nonequilibrium suspensions, static number fluctuations $N$ in virtual observation boxes reveal remarkable structural properties, but the dynamic potential of $N(t)$ signals remains unexplored. Here, we develop a theory to learn the dynamical parameters of self-propelled particle models from $N(t)$ statistics. Unlike traditional trajectory analysis, $N(t)$ statistics distinguish between models, by sensing subtle differences in reorientation dynamics that govern re-entrance events in boxes. This paves the way for quantifying advanced dynamic features in dense nonequilibrium suspensions.

Dielectric screening plays a crucial role in shaping the electronic structure of two-dimensional (2D) materials. In 2D semiconductors, screened Coulomb interactions arising from the surrounding dielectric environment are known to induce band renormalization, which is typically understood as a rigid shift of the electronic bands. Here, we experimentally demonstrate that dielectric screening can also give rise to non-rigid, momentum-dependent band renormalization. Using temperature-dependent angle-resolved photoemission spectroscopy (ARPES), we observe pronounced changes in the electronic band structure of monolayer MoS2 on a highly oriented pyrolytic graphite (HOPG) substrate. The results indicate that temperature-driven variations in the effective interlayer separation modulate the dielectric screening experienced by monolayer MoS2. At room temperature, the screening behavior is well described by a momentum-independent monopole approximation, whereas at liquid-helium temperatures the screening evolves into a multipole-like regime, leading to momentum-dependent band shifts.

't Hooft anomalies impose fundamental constraints on quantum matter and often lead to emergent symmetry structures upon gauging. We analyze a lattice model with four global symmetries realizing a mixed anomaly described by $\sim a_1\wedge a_2\wedge a_3\wedge a_4$, where the $a_i$ denote background gauge fields for the global symmetries. Through explicit lattice gauging, we demonstrate the emergence of higher symmetry structures, including 2-group, non-invertible, and higher fusion categorical symmetries. We also provide a field-theoretical understanding of these results. Applying this framework to systems with Lieb-Schultz-Mattis anomalies, obtained by promoting part of the internal symmetries to translational symmetries, we demonstrate that modulated (dipole) symmetries arise as direct counterparts of those in systems with purely internal typeIV anomalies. Importantly, we uncover a qualitatively new feature absent in previously studied modulated symmetries: their realization can become intrinsically defect-dependent. In particular, the emergent symmetry structure changes depending on whether symmetry defects are present. This work establishes a concrete lattice realization of mixed anomalies and reveals a rich structure of emergent symmetries, thereby clarifying their role in constraining quantum phases of matter.

In studies of turbulence, there has been extensive use of physical quantities such as energy transfers and structure functions. We examine whether these quantities can be useful in understanding problems of domain growth or coarsening, as modeled by the time-dependent Ginzburg-Landau (TDGL) equation and the Cahn-Hilliard (CH) equation. This paper has two major themes. First, we review our recent papers on energy transfers in domain growth. Second, we study structure functions and intermittency for coarsening systems. As a consequence of sharp interfaces, the structure functions scale as $S_q \sim r^{\zeta_q}$, where $r$ is the distance between two points. For the TDGL and CH models, $\zeta_q = 1$, indicating anomalous scaling

Recently, high-temperature superconductivity has been established in bilayer La3Ni2O7, which exhibits a density-wave (DW) transition at ~ 150 K under ambient pressure. The DW order is believed to be linked to superconductivity, as it is suppressed upon the emergence of superconductivity at high pressures. Here, we explore the ultrafast dynamics of high-energy electronic excitations from 10 K to room temperature under ambient pressure using time-resolved optical spectroscopy. Two high-energy electronic excitations at ~1.8 and ~ 2.4 eV, arising from distinct interband transitions, are identified. They exhibit different DW gaps of approximately 54 and 67 meV, respectively, along with relaxation dynamics that can be well described by the Rothwarf-Taylor model. In addition, we observe four coherent Raman-active phonon modes that exhibit distinct coupling with different electronic excitations. The phonon softening with increasing temperature can be well described between ~100 K and room temperature by a semi-quantitative model, which includes thermal expansion and anharmonic phonon-phonon coupling. At cryogenic temperatures, deviations from the measured temperature-dependent phonon frequencies and the model fits suggest an additional contribution from electron-phonon coupling. Our study provides direct evidence of the complex gap structure and phonon dynamics in this material, offering critical insights into the DW mechanism and many-body effects.

Along the bacterial chromosome, regions called rrn operons contain genes that are transcribed into ribosomal RNA. These operons are among the most transcriptionally active sites in the genome. It has been observed in E. coli that RNA polymerase (RNAP), while binding to these genetic loci along the chromosome during transcription, forms dense clusters, leading to spatial colocalization of the operons within the cell. Recent experimental evidence suggests that liquid-liquid phase separation contributes to the formation of RNAP clusters, with the antitermination factor NusA playing a key role. We present a simulation model to investigate the mechanisms underlying the formation of these biomolecular condensates. We propose that mutual attraction between NusA proteins, which exhibit a miscibility gap at higher concentrations, drives condensate formation via a polymer-assisted condensation pathway, and we demonstrate how these condensates promote the colocalization of rrn operons. Our results reconcile seemingly disparate experimental observations of chromosomal organization reported in fluorescence-based imaging and Hi-C experiments.

Chirality in superconductor-ferromagnet hybrids strongly influences phenomena such as the observable signatures of long-range triplet superconductivity, but its microscopic origin in nominally centrosymmetric ferromagnets is still unclear. Here, we combine structural characterization, polarization-analyzed grazing-incidence small-angle neutron scattering (PA-GISANS), first-principles calculations, and deep-learning-assisted multiscale modeling to study FePd and Nb/FePd heterostructures. Experimentally, we observe partial L1$_0$ order, atomic intermixing, anti-phase boundaries, and a depth-dependent defect gradient across the FePd layer, together with a finite net magnetic chirality at room temperature. The GISANS asymmetry indicates that the main chiral contribution lies in-plane, with an additional out-of-plane component associated with depth-dependent magnetic inhomogeneity. Theoretically, we show that chemical disorder in FePd, especially when combined with a compositional gradient, produces finite Dzyaloshinskii-Moriya interactions and stabilizes chiral finite-$\mathbf{q}$ magnetic modulations with mixed Bloch-Néel character. In the mesoscopic model, the resulting in-plane modulation length approaches the experimentally observed range. These results identify disorder and compositional gradients as intrinsic microscopic sources of net chirality in FePd-based films, showing that the observed chirality does not arise only from interface effects.

Ferroelectric nematic phases are a new class of polar fluids in which spontaneous polarization is directly coupled to the orientational order, providing unique opportunities for creating self-organized materils with spatially modulated electric polarization and nonlinear optical response. Here we report the spontaneous emergence of polarization modulated textures in a chiral ferroelectric nematic material close to the transition to the chiral twist-bend ferroelectric nematic phase. By systematically varying cell thickness and surface anchoring conditions, we map the formation of these modulated states, revealing stripe, square and hexagonal morphologies determined via confinement conditions. These structures are directly translated into periodic modulation of the nonlinear optical response, as evidenced by second-harmonic generation imaging. Comparison with an elasticity based theoretical framework and numerical free energy minimization shows that the instability originates from the softening of the bend elastic constant in the chiral nematic phase as the system approaches the lower-temperature heliconical polar phase. The resulting elastic frustration, combined with confinement, drives the formation of spatially periodic director distortions, highlighting ferroelectric nematic fluids as a promising platform for self-assembled nonlinear optical materials.

We identify a nonequilibrium route for generating altermagnetic spin splitting in antiferromagnet by ultrafast light. Unlike existing strategies, this route does not require relativistic angular-momentum transfer, static symmetry breaking, or auxiliary external fields. Using real-time time-dependent density functional theory, we demonstrate in the antiferromagnetic perovskite KNiF3 that linearly polarized light can induce momentum-dependent altermagnetic spin splitting by breaking the effective time-reversal symmetry through photoexcited charge redistribution and the resulting lattice distortion. We provide a general symmetry selection rule for this route. These results establish a mechanism for ultrafast control of altermagnetism and extend its material realization into the nonequilibrium regime.

We investigate dense higher-order associative memories in the high storage regime when the stored patterns are biased, namely when the entries of the patterns are not symmetrically distributed around zero. In this setting, the standard Hebbian prescription must be modified by recentering and rescaling the pattern entries, and an additional term must be introduced in the Hamiltonian to enforce consistency between the average activity of the network and that of the stored patterns. As a first step, we perform a signal-to-noise analysis in the zero-temperature limit and show that the bias reduces the effective storage capacity through a multiplicative correction factor (1-b^2)^P, while preserving the superlinear scaling with the system size. We then derive the quenched statistical pressure within the Replica Symmetric framework by means of Guerra's interpolation method and obtain the corresponding self consistency equations for the relevant order parameters. The analytical treatment confirms the heuristic prediction of the signal-to-noise argument, showing that the same bias dependent renormalization naturally emerges in the variance of the cross-talk noise. Finally, we discuss the resulting phase behavior of the model and its implications for retrieval performance in the model.

By revisiting the path-integral formulation of the Hubbard model, we propose a theoretical approach based on a semiclassical approximation employing an unconventional coherent-state representation. Within this framework, a subset of the dynamical variables is treated as static, yielding a nonperturbative scheme that is applicable at finite temperature, incorporates intersite correlations, and can be naturally extended to multiorbital systems. We assess the validity of the approximation by comparing its results with exact solutions for one- and two-site systems, focusing in particular on the particle number, double occupancy, hopping amplitude, and spin correlations, and find that the present approach qualitatively reproduces the exact behavior. Quantitatively, deviations arise, which is associated with the continuum (non-discretized) character of the underlying density of states. Furthermore, we derive the exact transformation associated with the coherent-state construction, thereby providing additional insight into the representation of the Hubbard model.

We study the zero-free regions of the partition function of the hard-core model on finite graphs and their implications for the analyticity of the free energy on infinite lattices. Classically, zero-freeness results have been established up to the tree uniqueness threshold $\lambda_c(\Delta-1)$ determined by the maximum degree $\Delta$. However, for many graph classes, such as regular lattices, the connective constant $\sigma$ provides a more precise measure of structural complexity than the maximum degree. While recent approximation algorithms based on correlation decay and Markov chain Monte Carlo have successfully exploited the connective constant to improve the threshold to $\lambda_c(\sigma)$, analogous results for complex zero-freeness have been lacking. In this paper, we bridge this gap by introducing a proper definition of the connective constant for finite graphs based on a lower bound on the number of $k$-depth self-avoiding walks. We prove that for any graph family with a lower connective constant $\mu$, the partition function is zero-free in a complex neighborhood of the interval $[0, \lambda]$ for all $\lambda < \lambda_c(\mu)$. As a direct consequence, we establish the uniqueness and analyticity of the free energy density for infinite lattices up to the connective constant threshold, extending the known regions derived from maximum degree bounds. Our proof utilizes a block contraction technique that lifts the correlation decay property from a real interval to a strip-like complex neighborhood.

One-dimensional topological superconductors accommodate a pair of Majorana zero modes at their ends. In an interferometer containing such a topological superconductor, electron transport is significantly affected by the Majorana zero modes constituting a nonlocal state localized near both ends of the superconductor. When the number of electrons $\mathcal{N}$ in the superconductor is constrained by a charging effect, the resonant tunneling through the nonlocal state is expected to result in unusual transport properties. This resonant tunneling, called electron teleportation, is not easy to describe because there is no simple method to handle the constraint on $\mathcal{N}$. Here, we propose a boundary potential method based on scattering theory for calculating the conductance of the interferometer under a given constraint on $\mathcal{N}$. This method enables us to calculate the conductance taking account of relevant charging energy and details of the system.

Metallic hydrogen dominates the deep interiors of giant planets, where trace elements interact with dense quantum matter under extreme pressure. We investigate the thermodynamic stability of noble-gas impurities (He, Ne, Ar, Kr, Xe) in metallic hydrogen at 500 GPa using ab initio molecular dynamics combined with first-principles free-energy calculations. In the solid metallic phase, all noble gases exhibit positive formation free energies, driven by unfavorable electronic enthalpy and zero-point vibrational contributions. By contrast, heavier noble gases (Ar, Kr, Xe) appear soluble in liquid hydrogen, while He and Ne phase separate. This crossover reflects a competition between electronic repulsion and disorder-driven stabilization intrinsic to the liquid phase. Our results reveal noble-gas retention in metallic hydrogen, providing a microscopic mechanism for noble-gas fractionation in giant-planet interiors.

A central challenge in the theory of open quantum systems is the development of theoretical frameworks capable of accurately describing large, strongly interacting quantum many-body systems in the regime of strong system-bath interactions. In this work, we take a step toward this goal by formulating a polaron-transformed version of the canonically consistent quantum master equation (CCQME) [T. Becker et~al., Phys. Rev. Lett. 129, 200403 (2022)]. The CCQME extends beyond standard weak coupling approaches while retaining the same numerical complexity as conventional quantum master equations, thereby enabling the treatment of large quantum systems. The polaron transformation further enhances the accessible system-bath interaction strengths, allowing us to move from moderate to ultra-strong interaction regimes. We present a unified and transparent derivation of these two approaches and combine them to obtain the polar-transformed CCQME (PT-CCQME). Applying our method to the paradigmatic spin boson model, we find excellent agreement with numerically exact time-evolving matrix product operator (TEMPO) simulations. Finally, we predict an initial-state-independent slowing down of thermalization in the strong-coupling regime of the spin-boson model.

In chiral crystals, two types of phonon angular momenta have been introduced. One is crystal angular momentum (CAM) arising from the rotational or screw-rotational symmetry and the other is mechanical angular momentum (MAM) associated with the circular motion of atomic displacements about equilibrium positions. Recently, the electron-phonon coupling that respects the screw-rotational symmetry is derived, whereby the CAM between electrons and phonons is interconverted. Here, we show that, in addition to CAM, MAM can also be converted to the electronic degrees of freedom by deriving a second-order perturbative Hamiltonian proportional to phonon MAM. This finding highlights that the electronic motion is directly affected by phonon MAM, and consequently, that phonon degrees of freedom can play a crucial role in phenomena related to electronic orbital polarization.

Topological phases support edge states that can be robust to material deformations and other perturbations. While well-studied in quantum systems, topological phases have also been observed in stochastic and biochemical systems, yet it remains unclear which of their properties remain similar or different from those in quantum systems. In this paper, we derive analytical expressions for the spectral properties of simple quantum and stochastic models on the same lattice to rigorously characterize these complex systems. Intriguingly, we find that non-reciprocity moves states away from the steady-state in stochastic systems while clustering states at zero-energy in quantum systems. In contrast, making the system more topological does the opposite: it clusters more states around the steady-state in stochastic systems but moves states away from the zero-energy state in quantum systems. These results provide control parameters for selection and modulation of different purposes while quantifying the size of gap which protects the longest-lived states. Lastly, we discover a mode unique to stochastic systems that we dub the topologically emerging state, which persists across different models and dimensions, including in the presence of non-equilibrium currents.

Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written tool functions that grow with task scope. We present MatClaw, a code-first agent that writes and executes Python directly, composing any installed domain library to orchestrate multi-code workflows on remote HPC clusters without predefined tool functions. To sustain coherent execution across multi-day workflows, MatClaw uses a four-layer memory architecture that prevents progressive context loss, and retrieval-augmented generation over domain source code that raises per-step API-call accuracy to ${\sim}$99 %. Three end-to-end demonstrations on ferroelectric CuInP2S6 (machine-learning force field training via active learning, Curie temperature prediction, and heuristic parameter-space search) reveal that the agent handles code generation reliably but struggles with tacit domain knowledge. The missing knowledge, such as appropriate simulation timescales, equilibration protocols, and sampling strategies, is the kind that researchers accumulate through experience but rarely formalize. Two lightweight interventions, literature self-learning and expert-specified constraints, bridge these gaps, defining a guided autonomy model in which the researcher provides high-level domain knowledge while the agent handles workflow execution. Our results demonstrate that the gap between guided and fully autonomous computational materials research is narrower than ever before: LLMs already handle code generation and scientific interpretation reliably, and the rapid improvement in their capabilities will accelerate materials discovery beyond what manual workflows can achieve. All code and benchmarks are open-source.

Despite the long history of the theory of Bose-Einstein condensation, there exist till nowadays some slippery points that are often misunderstood and result in confusion. The report touches some of these points, explaining the following: Global gauge symmetry breaking is the necessary and sufficient condition for the existence of Bose-Einstein condensate. There is no any “grand canonical catastrophe". The stability of the ideal Bose gas depends on the spatial dimensionality and the shape of a trap. Symmetry-broken averages cannot be neglected. The so-called “Popov approximation", ascribed to Popov, suggesting to neglect anomalous averages, is neither an approximation nor has anything to do with Popov. There are no thermodynamically anomalous fluctuations in stable equilibrium systems. Representative statistical ensembles are equivalent.

Layered conductive metal-organic frameworks (LCMOFs) show great promise in energy and electronics due to their high electrical conductivity and tunable pore structures. They are considered ideal "phonon-glass, electron-crystal" materials. However, their intrinsic thermal transport properties, particularly the thermal conductivity in the single-crystalline state, have never been explored before. The applicability of the Wiedemann-Franz law to such complex porous materials is a key scientific question to describe their thermoelectric relationship. We investigated single crystals of three LCMOFs (Cu3HHTP2, Co9HHTP4, Nd3HHTP2) using the microfabricated suspended device. Results showed ultralow thermal conductivities (0.075-0.194 W m-1 K-1) along the {\pi}-{\pi} stacking direction. Crucially, Nd3HHTP2 exhibited a high electrical conductivity of 398 S cm-1, yet its thermal conductivity (0.148 W m-1 K-1) was comparable to the other two LCMOFs with significantly lower electrical conductivities. Structural characterization revealed that the incommensurate modulation, and in-plane correlated disorder within the Nd3HHTP2 structure are the potential causes of strong phonon scattering and the observed ultralow thermal conductivity.

Electrical readout of 180$^\circ$ switching in strictly compensated collinear antiferromagnets remains a major challenge in antiferromagnetic spintronics. Electrical writing of perpendicularly magnetized ferromagnets by out-of-plane orbital torque remains an important challenge in orbitronics. In this work, we propose a second-order nonlinear magnetic orbital Hall effect in the source antiferromagnet as a simultaneous recipe for both difficulties. This orbitronics effect is induced by spin-orbit coupling and is odd in the Néel vector, thus is a unique effect that integrates both functionalities via electric control of the Néel vector in the source antiferromagnet. Our first-principles calculations in CuMnAs predict significant non-perturbative orbital effects from spin-orbit coupling, with a orbital Berry-curvature dipole mechanism. These findings unveil new possibilities opened by topological antiferromagnetic orbitronics.

Dirac materials have been a unique solid state platform for exploring relativistic quantum phenomena including supercritical atomic collapse, which leads to emergent discrete scale symmetry and logperiodic quantum oscillations. In the relativistic regime, the fundamental effect in quantum electrodynamics, vacuum polarization, can further modulate the atomic collapselike state by screening bare charges but is rarely harnessed in condensed matter system. Here, we report a continuous progression from low field Shubnikov de Haas oscillations to high field log periodic oscillations in the Dirac material HfTe5, with both phenomena modulated by Fermi surface anisotropy. This maps the transition from single particle Landau levels to an interaction-driven, discrete scale invariant energy spectrum of quasi-bound states. Crucially, our findings suggest vacuum polarization provides a compelling mechanism for renormalizing the effective impurity charge, quantitatively explaining the carrier-density dependent scale factor. By revealing the intricate interplay between Landau quantization, many body electronic screening, and scale-symmetry breaking, our results establish Dirac solids as a controllable platform for exploring relativistic vacuum effects and emergent novel symmetry.

The importance of simulating pinning arrays in superconducting samples for the increase of critical currents has been increasing in the last few years. Since the Time Dependent Ginzburg Landau (TDGL) can be more accurate than alternative methodologies, the simulation procedures involving it are critical to design devices that can sustain higher critical currents and, therefore, to the field of applied superconductivity. In this article, a simple novel algorithm is presented for the reduction of bias and optimisation of execution time in iterative time dependent simulations, applied to TDGL solutions of superconducting samples. Taking a time series approach to the magnetic response of the sample, stationary solutions are found for each step in the evolution of the applied external field, leading to bias reduction and minimisation of iterations needed to be spent at each step in the applied field. The results are presented for a pure superconductor, in a framework of simulations via link variable technique, with simple Euler algorithm for the solution in time, but the implementation can be adapted easily to deal with adaptive step size solutions or semi-implicit methods, which are not exempt from the bias and iterations tradeoff.

We introduce the fermionized time-dependent Hartree-Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-Wigner transformation. fTDHF is formally equivalent to exact dynamics in the case of free fermions and can efficiently handle non-local string operators arising from long-range interactions via transition matrix elements between non-orthogonal Slater determinants. We show that the fTDHF method can be implemented on a classical computer with a cost that scales polynomially with system size, and linearly with the time steps. We benchmark fTDHF against exact dynamics on three separate spin-1/2 models, representing adiabatic preparation of states with long-range correlations, disorder-driven observation of many-body localization, and particle production in the Schwinger model. For each of these systems, fTDHF is shown to reproduce the qualitative dynamics generated by the exact evolutions, while maintaining a simple physical picture due to its mean-field nature.

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio materials simulations, including applications in linear-scaling methods, strongly-correlated electron systems, quantum transport, electron-phonon interactions, and topological materials. Despite their widespread adoption in a vast software ecosystem, Wannier functions have not yet attained their fullest potential in the presence of entangled bands, as their optimization remains challenging and labor-intensive. Here, we introduce a universal meta-optimization method that leverages workflow abstraction and machine learning techniques like differential evolution and Bayesian optimization to generate globally optimized Wannier functions without human intervention. We demonstrate this approach through three applications: (i) autonomous interpolation of entangled band structures with millielectronvolt accuracy starting from coarse Brillouin zone grids, (ii) thousand-fold acceleration of fully ab initio Boltzmann transport calculations via the use of minimal coarse Brillouin zone grids, and (iii) ultra-fast high-throughput calculations of high-precision Wannier functions for large materials libraries. This work brings calculations that previously required supercomputers within the reach of personal computers.

Molybdenum sulfides are in the spotlight of materials science thanks to their interesting properties for applications in optoelectronics, nanocomposites, lubricants, and catalysis. The structural characterization of Molybdenum sulfides is a crucial step to understand and tune their properties. Vibrational techniques, such as infrared and Raman spectroscopy, can directly link to structural features, but the experimental literature suffers from large variability. Theoretical calculations are a powerful tool complementing and explaining empirical measurements. The reliability of first-principles calculation depends on the level of approximation made, taking into account disorder, doping, or temperature to yield a good description of the phonon statistics and related measurable quantities, such as the infrared and Raman peaks. In this study we calculate the Raman spectrum of crystalline 2H-MoS2, including broadening and shifts due to thermal and anharmonic effects. Our results demonstrate excellent agreement with experimental measurements; notably, the calculated temperature trends in frequencies and linewidths align with empirical observations. These findings establish a robust computational framework, paving the way for similar studies on amorphous Molybdenum sulfides.