Matter Systems Research Articles

Learning fast, accurate, and stable closures of a kinetic theory of an active fluid

Important classes of active matter systems can be modeled using kinetic theories. However, kinetic theories can be high dimensional and challenging to simulate. Reduced-order representations based on tracking only low-order moments of the kinetic model serve as an efficient alternative, but typically require closure assumptions to model unrepresented higher-order moments. In this study, we present a learning framework based on neural networks that exploits rotational symmetries in the closure terms to learn accurate closure models directly from kinetic simulations. The data-driven closures demonstrate excellent a-priori predictions comparable to the state-of-the-art Bingham closure. We provide a systematic comparison between different neural network architectures and demonstrate that nonlocal effects can be safely ignored to model the closure terms. We develop an active learning strategy that enables accurate prediction of the closure terms across the entire parameter space using a single neural network without the need for retraining. We also propose a data-efficient training procedure based on time-stepping constraints and a differentiable pseudo-spectral solver, which enables the learning of stable closures suitable for a-posteriori inference. The coarse-grained simulations equipped with data-driven closure models faithfully reproduce the mean velocity statistics, scalar order parameters, and velocity power spectra observed in simulations of the kinetic theory. Our differentiable framework also facilitates the estimation of parameters in coarse-grained descriptions conditioned on data.

Real-space spectral simulation of quantum spin models: Application to generalized Kitaev models

The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a toolset of Chebyshev polynomial-based iterative methods that provides a unified framework to study the thermodynamical properties, critical behavior and dynamics of frustrated quantum spin models with controlled accuracy. Similar to previous applications of the Chebyshev spectral methods to condensed matter systems, the algorithmic complexity scales linearly with the Hilbert space dimension and the Chebyshev truncation order. Using this approach, we study two paradigmatic quantum spin models on the honeycomb lattice: the Kitaev-Heisenberg (K-H) and the Kitaev-Ising (K-I) models. We start by applying the Chebyshev toolset to compute nearest-neighbor spin correlations, specific heat and entropy of the K-H model on a 24-spin cluster. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum states. The transitions between a variety of magnetic phases, namely ferromagnetic, Néel, zigzag and stripy antiferromagnetic and quantum spin liquid phases are obtained accurately and efficiently. We also determine the temperature dependence of the spin correlations, over more than three decades in temperature, by means of a finite temperature Chebyshev polynomial method introduced here. Finally, we report novel dynamical signatures of the quantum phase transitions in the K-I model. Our findings suggest that the efficiency, versatility and low-temperature stability of the Chebyshev framework developed here could pave the way for previously unattainable studies of quantum spin models in two dimensions.

Efficient periodic resolution-of-the-identity Hartree-Fock exchange method with k-point sampling and Gaussian basis sets.

Simulations of condensed matter systems at the hybrid density functional theory level pose significant computational challenges. The elevated costs arise from the non-local nature of the Hartree-Fock exchange (HFX) in conjunction with the necessity to approach the thermodynamic limit. In this work, we address these issues with the development of a new efficient method for the calculation of HFX in periodic systems, employing k-point sampling. We rely on a local atom-specific resolution-of-the-identity scheme, the use of atom-centered Gaussian type orbitals, and the truncation of the Coulomb interaction to limit computational complexity. Our real-space approach exhibits a scaling that is, at worst, linear with the number of k-points. Issues related to basis set diffuseness are effectively addressed through the auxiliary density matrix method. We report the implementation in the CP2K software package, as well as accuracy and performance benchmarks. This method demonstrates excellent agreement with equivalent Γ-point supercell calculations in terms of relative energies and nuclear gradients. Good strong and weak scaling performances, as well as graphics processing unit (GPU) acceleration, make this implementation a promising candidate for high-performance computing.

Emergent memory from tapping collisions in active granular matter

In an equilibrium thermal environment, random elastic collisions between background particles and a tracer establish the picture of Brownian motion fulfilling the celebrated Einstein relation between diffusivity and mobility. However, extensions of the Einstein relation to link dissipation, fluctuations, and nonequilibrium dynamical mechanisms in active matter systems are still debated. Here, we investigate experimentally the impact of an active background on a passive tracer using vibrationally excited active particles, that result in multiple correlated tapping collisions with the tracer, for which a persistent memory emerges in the dynamics. The system is described by a generalized active Einstein relation that constrains fluctuations, dissipation, and effective activity, by taking the emerging tracer memory into account. Since the resulting persistence can largely be tuned by the environmental density and motility, our findings can be useful to engineer properties of various active systems in biomedical applications, microfluidics, chemical engineering, or swarm robotics.

Anomaly Non‐Renormalization, Lattice QFT, and Universality of Transport Coefficients

AbstractRecently new methods have been introduced to investigate the non‐renormalization properties of the anomalies at a non perturbative level and in presence of a lattice. The issue is relevant in a number of problems ranging from the anomaly‐free construction of chiral lattice gauge theory with large cut‐off to the universality properties observed in transport coefficients in condensed matter systems. A review of main results and future perspectives is presented.

Advances in Small Angle Neutron Scattering on Polysaccharide Materials.

Polysaccharide materials and biomaterials gain the focus of intense research owing to their great versatility in chemical structures and modification possibilities, as well as their biocompatibility, degradability, and sustainability features. This review focuses on the recent advances in the application of SANS on polysaccharide systems covering a broad range of materials such as nanoparticulate assemblies, hydrogels, nanocomposites, and plant-originating nanostructured systems. It motivates the use of SANS in its full potential by demonstrating the features of contrast variation and contrast matching methods and by reporting the methodologies for data analysis and interpretation. As these soft matter systems may be organized in multiple length scales depending on the interactions and chemical bonds between their components, SANS offers exceptional and unique opportunities for advanced characterization and optimization of new nanostructured polysaccharide materials.

Low-energy spin-polarized electrons: their role in surface physics

Low-energy (∼100eV) electrons have been employed for more than half a century to investigate physical, chemical and electronic phenomena in condensed matter and surface physics. A particular role may be attributed to a purely quantum-mechanical property of the electron–its spin or intrinsic angular momentum. Since the 1970s the electron spin has been indispensable in determining the role of spin-dependent interactions, such as exchange interaction and spin-orbit coupling and their consequences. Most recently, the aspect of topology and its role in condensed matter systems has given a new drive to the investigation of the electron spin and spin textures in such materials. New results on time-dependent ultrafast phenomena may become available by the availability of new intense lasers and laser-driven sources.

Nonlinear Rydberg exciton-polaritons in Cu2O microcavities

Rydberg excitons (analogues of Rydberg atoms in condensed matter systems) are highly excited bound electron-hole states with large Bohr radii. The interaction between them as well as exciton coupling to light may lead to strong optical nonlinearity, with applications in sensing and quantum information processing. Here, we achieve strong effective photon–photon interactions (Kerr-like optical nonlinearity) via the Rydberg blockade phenomenon and the hybridisation of excitons and photons forming polaritons in a Cu2O-filled microresonator. Under pulsed resonant excitation polariton resonance frequencies are renormalised due to the reduction of the photon-exciton coupling with increasing exciton density. Theoretical analysis shows that the Rydberg blockade plays a major role in the experimentally observed scaling of the polariton nonlinearity coefficient as ∝ n4.4±1.8 for principal quantum numbers up to n = 7. Such high principal quantum numbers studied in a polariton system for the first time are essential for realisation of high Rydberg optical nonlinearities, which paves the way towards quantum optical applications and fundamental studies of strongly correlated photonic (polaritonic) states in a solid state system.

Digital quantum simulation of non-perturbative dynamics of open systems with orthogonal polynomials

Classical non-perturbative simulations of open quantum systems' dynamics face several scalability problems, namely, exponential scaling of the computational effort as a function of either the time length of the simulation or the size of the open system. In this work, we propose the use of the Time Evolving Density operator with Orthogonal Polynomials Algorithm (TEDOPA) on a quantum computer, which we term as Quantum TEDOPA (Q-TEDOPA), to simulate non-perturbative dynamics of open quantum systems linearly coupled to a bosonic environment (continuous phonon bath). By performing a change of basis of the Hamiltonian, the TEDOPA yields a chain of harmonic oscillators with only local nearest-neighbour interactions, making this algorithm suitable for implementation on quantum devices with limited qubit connectivity such as superconducting quantum processors. We analyse in detail the implementation of the TEDOPA on a quantum device and show that exponential scalings of computational resources can potentially be avoided for time-evolution simulations of the systems considered in this work. We applied the proposed method to the simulation of the exciton transport between two light-harvesting molecules in the regime of moderate coupling strength to a non-Markovian harmonic oscillator environment on an IBMQ device. Applications of the Q-TEDOPA span problems which can not be solved by perturbation techniques belonging to different areas, such as the dynamics of quantum biological systems and strongly correlated condensed matter systems.

All-optical triangular and honeycomb lattices of exciton–polaritons

We implement an all-optically reconfigurable triangular lattice of exciton–polariton condensates in a III–V semiconductor microcavity. For this, we utilize a spatial light modulator to structure an incident nonresonant excitation laser beam into a corresponding triangular lattice of Gaussian beams that are focused onto the cavity plane. The optical excitation pattern locally stimulates and blueshifts polaritons due to exciton interactions. At a critical pump power, polaritons condense into a macroscopically coherent Bloch state with sharp Bragg peaks. We reconstruct the full band structure of the system through energy tomography techniques as a function of lattice constant, allowing us to resolve polaritonic Bloch bands from the condensate emission. While for sufficiently large lattice constants, one observes the formation of triangular arrays of condensates, for small lattice constant and pump powers above condensation threshold, one observes the formation of honeycomb, instead of triangular, lattice of condensates, with clear evidence of condensation into the S-band. Our results underpin the quality of all-optically engineered polariton lattices to simulate condensed matter systems in the strong coupling regime.

Terahertz metamaterials for light-driven magnetism

Abstract We describe the design of two types of metamaterials aimed at enhancing terahertz field pulses that can be used to control the magnetic state in condensed matter systems. The first structure is a so-called “dragonfly” antenna, able to realize a five-fold enhancement of the impinging terahertz magnetic field, while preserving its broadband features. For currently available state-of-the-art table top sources, this leads to peak magnetic fields exceeding 1 T. The second structure is an octopole antenna aimed at enhancing a circularly-polarized terahertz electric field, while preserving its polarization state. We obtain a five-fold enhancement of the electric field, hence expected to exceed the 1 MV/cm peak amplitude. Both our structures can be readily fabricated on top of virtually any material.

Phase diagram of muonium hydride: the significant effect of dimensionality

We carry out a theoretical investigation of the low-temperature phase diagram of muonium hydride in two dimensions, using numerical simulations. It is shown that the phase diagram of this substance is qualitatively different in two and three dimensions. Specifically, while in three dimensions it is essentially identical to that of parahydrogen, i.e., only displaying a single (crystalline) phase. In two dimensions it is very similar to that of 4He, with an equilibrium liquid phase that turns superfluid at a temperature as high as ∼2.2 K, and crystallizes under applied pressure. This is a well-described case of a continuous-space condensed matter system whose ground state equilibrium phase is qualitatively altered by dimensional reduction.

A solid-state high harmonic generation spectrometer with cryogenic cooling.

Solid-state high harmonic generation (sHHG) spectroscopy is a promising technique for studying electronic structure, symmetry, and dynamics in condensed matter systems. Here, we report on the implementation of an advanced sHHG spectrometer based on a vacuum chamber and closed-cycle helium cryostat. Using an in situ temperature probe, it is demonstrated that the sample interaction region retains cryogenic temperature during the application of high-intensity femtosecond laser pulses that generate high harmonics. The presented implementation opens the door for temperature-dependent sHHG measurements down to a few Kelvin, which makes sHHG spectroscopy a new tool for studying phases of matter that emerge at low temperatures, which is particularly interesting for highly correlated materials.

Computational complexity in analogue gravity

Analogue gravity helps to find some gravitational systems which are similar to the evolution of perturbation in condensed matter systems. These analogies provide a very good tool for either side. In other words, some aspects of gravity could be simulated in condensed matter laboratories. In this study, we find an interpretation for computational complexity in condensed matter systems in terms of the flux density of the fluid and the analogue of the uncertainty principle as the Lloyd bound. We show that the Lloyd bound is reduced to the shear viscosity to entropy ratio (SVER). It has been revealed that the analogue gravity is a fluid located at a time-like finite cut-off surface (call it the bulk fluid) and we found the relation between SVER of the analogue gravity and the boundary fluid. Then we see that whenever the Kovtun–Son–Starinet (KSS) bound is satisfied in the boundary fluid, the KSS bound could be either satisfied in the bulk fluid or not; in addition, when the KSS bound is violated in the boundary fluid, then the KSS bound is violated in the bulk fluid. In other words the satisfaction of the KSS bound in the boundary fluid is a necessary condition for the satisfaction of the KSS bound in the bulk fluid.

Field-controlled dynamics of skyrmions and monopoles.

Magnetic monopoles, despite their ongoing experimental search as elementary particles, have inspired the discovery of analogous excitations in condensed matter systems. In chiral condensed matter systems, emergent monopoles are responsible for the onset of transitions between topologically distinct states and phases, such as in the case of transitions from helical and conical phase to A-phase comprising periodic arrays of skyrmions. By combining numerical modeling and optical characterizations, we describe how different geometrical configurations of skyrmions terminating at monopoles can be realized in liquid crystals and liquid crystal ferromagnets. We demonstrate how these complex structures can be effectively manipulated by external magnetic and electric fields. Furthermore, we discuss how our findings may hint at similar dynamics in other physical systems and their potential applications.

Nonlinear Lifshitz photon theory in condensed matter systems

Nonlinear Lifshitz photon theory in condensed matter systems

Fermion Proca Stars: Vector-Dark-Matter-Admixed Neutron Stars

Dark matter could accumulate around neutron stars in sufficient amounts to affect their global properties. In this work, we study the effect of a specific model for dark matter—a massive and self-interacting vector (spin-1) field—on neutron stars. We describe the combined systems of neutron stars and vector dark matter using Einstein–Proca theory coupled to a nuclear matter term and find scaling relations between the field and metric components in the equations of motion. We construct equilibrium solutions of the combined systems, compute their masses and radii, and also analyze their stability and higher modes. The combined systems admit dark matter (DM) core and cloud solutions. Core solutions compactify the neutron star component and tend to decrease the total mass of the combined system. Cloud solutions have the inverse effect. Electromagnetic observations of certain cloud-like configurations would appear to violate the Buchdahl limit. This could make Buchdahl-limit-violating objects smoking gun signals for dark matter in neutron stars. The self-interaction strength is found to significantly affect both mass and radius. We also compare fermion Proca stars to objects where the dark matter is modeled using a complex scalar field. We find that fermion Proca stars tend to be more massive and geometrically larger than their scalar field counterparts for equal boson masses and self-interaction strengths. Both systems can produce degenerate masses and radii for different amounts of DM and DM particle masses.

Data-driven dynamical coarse-graining for condensed matter systems.

Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in a solution, where the molecule(s) and the solvent dynamics need to be integrated, rendering the simulations computationally costly and often unfeasible for physically/biologically relevant time scales. Standard coarse graining approaches can reproduce equilibrium distributions and structural features but do not properly include the dynamics. In this work, we develop a general data-driven coarse-graining methodology inspired by the Mori-Zwanzig formalism, which shows that macroscopic systems with a large number of degrees of freedom can be described by a few relevant variables and additional noise and memory terms. Our coarse-graining method consists of numerical integrators for the distinguished components, where the noise and interaction terms with other system components are substituted by a random variable sampled from a data-driven model. The model is parameterized using data from multiple short-time full-system simulations, and then, it is used to run long-time simulations. Applying our methodology to three systems-a distinguished particle under a harmonic and a bistable potential and a dimer with two metastable configurations-the resulting coarse-grained models are capable of reproducing not only the equilibrium distributions but also the dynamic behavior due to temporal correlations and memory effects. Remarkably, our method even reproduces the transition dynamics between metastable states, which is challenging to capture correctly. Our approach is not constrained to specific dynamics and can be extended to systems beyond Langevin dynamics, and, in principle, even to non-equilibrium dynamics.

Quantifying the energy landscape in weakly and strongly disordered frictional media.

We investigate the "roughness" of the energy landscape of a system that diffuses in a heterogeneous medium with a random position-dependent friction coefficient α(x). This random friction acting on the system stems from spatial inhomogeneity in the surrounding medium and is modeled using the generalized Caldira-Leggett model. For a weakly disordered medium exhibiting a Gaussian random diffusivity D(x) = kBT/α(x) characterized by its average value ⟨D(x)⟩ and a pair-correlation function ⟨D(x1)D(x2)⟩, we find that the renormalized intrinsic diffusion coefficient is lower than the average one due to the fluctuations in diffusivity. The induced weak internal friction leads to increased roughness in the energy landscape. When applying this idea to diffusive motion in liquid water, the dissociation energy for a hydrogen bond gradually approaches experimental findings as fluctuation parameters increase. Conversely, for a strongly disordered medium (i.e., ultrafast-folding proteins), the energy landscape ranges from a few to a few kcal/mol, depending on the strength of the disorder. By fitting protein folding dynamics to the escape process from a metastable potential, the decreased escape rate conceptualizes the role of strong internal friction. Studying the energy landscape in complex systems is helpful because it has implications for the dynamics of biological, soft, and active matter systems.

Mechanical manipulation for ordered topological defects.

Randomly distributed topological defects created during the spontaneous symmetry breaking are the fingerprints to trace the evolution of symmetry, range of interaction, and order parameters in condensed matter systems. However, the effective mean to manipulate topological defects into ordered form is elusive due to the topological protection. Here, we establish a strategy to effectively align the topological domain networks in hexagonal manganites through a mechanical approach. It is found that the nanoindentation strain gives rise to a threefold Magnus-type force distribution, leading to a sixfold symmetric domain pattern by driving the vortex and antivortex in opposite directions. On the basis of this rationale, sizeable mono-chirality topological stripe is readily achieved by expanding the nanoindentation to scratch, directly transferring the randomly distributed topological defects into an ordered form. This discovery provides a mechanical strategy to manipulate topological protected domains not only on ferroelectrics but also on ferromagnets/antiferromagnets and ferroelastics.