The emergence of scanning probe and electron beam imaging techniques have allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic descriptors in turn can be associated with the local symmetry breaking phenomena, representing stochastic manifestation of underpinning generative physical model. Here, we explore the reconstruction of exchange integrals in the Hamiltonian for the lattice model with two competing interactions from the observations of the microscopic degrees of freedom and establish the uncertainties and reliability of such analysis in a broad parameter-temperature space. As an ancillary task, we develop a machine learning approach based on histogram clustering to predict phase diagrams efficiently using a reduced descriptor space. We further demonstrate that reconstruction is possible well above the phase transition and in the regions of the parameter space when the macroscopic ground state of the system is poorly defined due to frustrated interactions. This suggests that this approach can be applied to the traditionally complex problems of condensed matter physics such as ferroelectric relaxors and morphotropic phase boundary systems, spin and cluster glasses, quantum systems once the local descriptors linked to the relevant physical behaviors are known.
Microphase Separation in Quorum-Sensing Active Particles with Competing Interactions
University of Luxembourg（卢森堡大学）；ISC-CNR, Institute for Complex Systems（复杂系统研究所（ISC-CNR））；NANOTEC-CNR, Soft and Living Matter Laboratory, Institute of Nanotechnology（纳米技术研究所软物质与生命物质实验室（NANOTEC-CNR））
Experimental advances in condensed matter physics and material science have enabled ready access to atomic-resolution images, with resolution of modern tools often sufficient to extract minute details of symmetry-breaking distortions such as polarization, octahedra tilts, or other structure-coupled order parameters. The patterns of observed distortions in turn contain the information on microscopic driving forces defining the development of materials microstructure and associated thermodynamics. However, the analysis of underpinning physical models from experimentally observed microscopic degr…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees of freedom ("microscopic" variables) is averaged out and, thus, lost. In the following, it is shown that it is possible to calculate the thermal average of these microscopic degrees of freedom during the metadynamics, not loosing this piece of information.
For classical discrete systems under constant composition, statistical mechanics tells us that a set of microscopic state dominantly contributing to thermodynamically equilibrium state should depend on temperature as well as on many-body interaction (i.e. thermodynamic information), through Boltzamann factor of exp(-bE). Despite this fact, our recent study reveals that a single (and a few additional) microscopic state (called projection state: PS), whose structure can be known a priori without r equiring thermodynamic information, can universally characterize equiibrium properties for disorder…
Based only on classical Hamiltonian dynamics, we prove the maximum work principle in a system where macroscopic dynamical degrees of freedom are intrinsically coupled to microscopic degrees of freedom. Unlike recent identities between irreversible work and free energy, such as in the Jarzynski relation, the macroscopic dynamics is not governed by an external action but undergoes the back reaction of the microscopic degrees of freedom. Our theorems cover such physical situations as impact between macroscopic bodies, thermodynamic machines, and molecular motors.
We show that a mesoscopic coarse-grained dynamics model which incorporates the transient potential can be formally derived from an underlying microscopic dynamics model. As a microscopic dynamics model, we employ the overdamped Langevin equation. By utilizing the path probability and the Onsager-Machlup type action, we calculate the path probability for the coarse-grained mesoscopic degrees of freedom. The action for the mesoscopic degrees of freedom can be simplified by incorporating the transient potential. Then the dynamic equation for the mesoscopic degrees of freedom can be simply describ…
It has recently been suggested that the driven lattice gas should be described by a novel field theory in the limit of infinite drive. We review the original and the new field theory, invoking several well-documented key features of the microscopics. Since the new field theory fails to reproduce these characteristics, we argue that it cannot serve as a viable description of the driven lattice gas. Recent results, for the critical exponents associated with this theory, are re-analyzed and shown to be incorrect.
We explore the possibility of a Berezinskii-Kosterlitz-Thouless-like critical phase for the charge degrees of freedom in the intermediate-temperature regime between the charge-ordered and disordered phases in two-dimensional systems with competing short-range Coulomb repulsion. As the simplest example, we investigate the extended Hubbard model with on-site and nearest-neighbor Coulomb interactions on a triangular lattice at half filling in the atomic limit by using a classical Monte Carlo method, and find a critical phase, characterized by algebraic decay of the charge correlation function, be…
In the framework of Husimi and Bethe lattices, we investigate a generalized polymer model that incorporates as special cases different models previously studied in the literature, namely, the standard interacting self-avoiding walk, the interacting self-avoiding trail, and the vertex-interacting self-avoiding walk. These models are characterized by different microscopic interactions, giving rise, in the two-dimensional case, to collapse transitions of an apparently different nature. We expect that our results, even though of a mean-field type, could provide some useful information to elucidate…
Despite the availability of a spin Hamiltonian for the Gd3Ga5O12 garnet (GGG) for over twenty five years, there has so far been little theoretical insight regarding the many unusual low temperature properties of GGG. Here we investigate GGG in zero magnetic field using mean-field theory. We reproduce the spin liquid-like correlations and, most importantly, explain the positions of the sharp peaks seen in powder neutron diffraction experiments. We show that it is crucial to treat accurately the long-range nature of the magnetic dipolar interactions to allow for a determination of the small exch…
The present paper is meant to give a simple introduction to the problem of the connection between microscopic dynamics and statistical laws. For sake of simplicity, we mostly refer to non-dissipative dynamics, since dissipation adds technical difficulties to the conceptual issues, although part of our discussion extends beyond this limit. In particular, the relevance of chaos and ergodicity is here confronted with that of the large number of degrees of freedom. In Section 2, we review the microscopic connection, along the lines of Boltzmann's approach, and of its further developments. In Secti…
The two-dimensional Ising model with competing short range ferromagnetic interactions and long range antiferromagnetic interactions is perhaps the most simple one containing the minimal microscopic ingredients necessary for an appropriate description of the macroscopic properties of ultrathin films and quasi--two--dimensional magnetic materials. Despite such relative simplicity, the frustration introduced by the competition between interactions generates complex behaviors that have eluded, up to now, a complete understanding of its general properties. In this work we review recent advances in …
Here we present a fundamental comprehension of the microscopic mechanisms leading to the emergence of inverse melting transitions by considering a thorough mean-field analysis of a variety of minimal models with different competing interactions. Through analytical and numerical tools we identify the specific connections between the characteristic energy of the homogeneous and modulated phases and the observed reentrant behaviors. In particular, we find that reentrance is appreciable when the characteristic energy cost of the homogeneous and modulated phases are comparable to each other, and fo…
We consider the dynamics of a diluted mean-field spin glass model in the aging regime. The model presents a particularly rich heterogeneous behavior. In order to catch this behavior, we perform a **spin-by-spin analysis** for a **given disorder realization**. The results compare well with the outcome of a static calculation which uses the ``survey propagation'' algorithm of Mezard, Parisi, and Zecchina [Sciencexpress 10.1126/science.1073287 (2002)]. We thus confirm the connection between statics and dynamics at the level of single degrees of freedom. Moreover, working with single-site quantiti…
The problem of detecting specific features of microscopic dynamics in the macroscopic behavior of a many-degrees-of-freedom system is investigated by analyzing the position and momentum time series of a heavy impurity embedded in a chain of nearest-neighbor anharmonic Fermi-Pasta-Ulam oscillators. Results obtained in a previous work [M. Romero-Bastida, Phys. Rev. E {\bf69}, 056204 (2004)] suggest that the impurity does not contribute significantly to the dynamics of the chain and can be considered as a probe for the dynamics of the system to which the impurity is coupled. The ($r,τ$) entropy, …
Many recently discovered advanced materials, such as high-Tc cuprates, iron pnictides and several heavy-fermions, exhibit a rich phase diagram suggesting the presence of different competing interactions that would lead to various types of ordering. Nevertheless, there is not yet a clear unifying picture allowing the understanding of the detailed mechanisms that generate such competing interactions. Having such a picture, however, could quite well be at the very roots of the requirements for understanding high-Tc superconductivity in cuprates and pnictides, for instance. In this work we conside…
Microscopic Dynamical Entropy I: Quantifying Hamiltonian Irreversibility in Large and Small Systems
Wilczek Quantum Center, School of Physics and Astronomy, Shanghai Jiao Tong University（上海交通大学物理与天文学院）；DAMTP, Centre for Mathematical Sciences, University of Cambridge
We study the phase behaviour of a fluid composed of particles which interact via a pair potential that is repulsive for large inter-particle distances, is attractive at intermediate distances and is strongly repulsive at short distances (the particles have a hard core). As well as exhibiting gas-liquid phase separation, this system also exhibits phase transitions from the uniform fluid phases to modulated inhomogeneous fluid phases. Starting from a microscopic density functional theory, we develop an order parameter theory for the phase transition in order to examine in detail the phase behavi…
Certain types of active systems can be treated as an equilibrium system with excess non-conservative forces driving some of the microscopic degrees of freedom. We derive results for how many particles interacting with each other with both conservative and non-conservative forces will behave. Treating non-conservative forces perturbatevily, we show how the probability distribution of the microscopic degrees of freedom is modified from the Boltzmann distribution. We compare the perturbative expansion to an exactly solvable non-conservative system. We then derive approximate forms of this distrib…
Microscopic models for heavy-fermion materials often assume a local, i.e., momentum-independent, hybridization between the conduction band and the local-moment f electrons. Motivated by recent experiments, we consider situations where this neglect of momentum dependence is inappropriate, namely when the hybridization function has nodes in momentum space. We explore the thermodynamic and optical properties of the highly anisotropic heavy Fermi liquid, resulting from Kondo screening in a higher angular-momentum channel. The dichotomy in momentum space has interesting consequences: While e.g. the…
We introduce a new ferromagnetic model capable of reproducing one of the most intriguing properties of collective behaviour in starling flocks, namely the fact that strong collective order of the system coexists with scale-free correlations of the modulus of the microscopic degrees of freedom, that is the birds' speeds. The key idea of the new theory is that the single-particle potential needed to bound the modulus of the microscopic degrees of freedom around a finite value, is marginal, that is has zero curvature. We study the model by using mean-field approximation and Monte Carlo simulation…
Swimmers and self-propelled particles are physical models for the collective behaviour and motility of a wide variety of living systems, such as bacteria colonies, bird flocks and fish schools. Such artificial active materials are amenable to physical models which reveal the microscopic mechanisms underlying the collective behaviour. Here we study colloids in a DC electric field. Our quasi-two-dimensional system of electrically-driven particles exhibits a rich and exotic phase behaviour. At low field strengths, electrohydrodynamic flows lead to self-organisation into crystallites with hexagona…
Out of thermal equilibrium, an environment imposes effective mechanical forces on microscopical nanofabricated devices, chemical or biological systems. Here we address the question of how to calculate these forces together with the response of the system from the first principles. We show that an ideal gas-like environment, even near thermal equilibrium, can enforce a specific steady state on the system by creating effective potentials in otherwise homogeneous space. An example of stable and unstable rectifications of thermal fluctuations is presented using modified Feynman-Smoluchowski ratche…
We develop a fully microscopic, statistical mechanics approach to study phase transitions in Ising systems with competing interactions at different scales. Our aim is to consider orientational and positional order parameters in a unified framework. In this work we consider two dimensional stripe forming systems, where nematic, smectic and crystal phases are possible. We introduce a nematic order parameter in a lattice, which measures orientational order of interfaces. We develop a mean field approach which leads to a free energy which is a function of both the magnetization (density) and the o…
Soft materials, such as colloidal suspensions, polymer solutions, and biological systems, are typically multicomponent mixtures of macromolecules and simpler components (e.g., microions, monomers, solvent) that can assemble into complex structures spanning broad length and time scales. Many characteristic traits of soft matter, e.g., mechanical fragility, sensitivity to external influence, and tunable thermal and optical properties, emerge from a mingling of microscopic and mesoscopic constituents. Large asymmetries in size and charge between macromolecules and microscopic components often mak…
