We present a simple mathematical model of glassy dynamics seen as a random walk in a directed, weighted network of minima taken as a representation of the energy landscape. Our approach gives a broader perspective to previous studies focusing on particular examples of energy landscapes obtained by sampling energy minima and saddles of small systems. We point out how the relation between the energies of the minima and their number of neighbors should be studied in connection with the network's global topology, and show how the tools developed in complex network theory can be put to use in this context.
We show that the compact self avoiding walk configurations, kinetically generated by the recently introduced Interacting Growth Walk (IGW) model, can be considered as members of a canonical ensemble if they are assigned random values of energy. Such a mapping is necessary for studying the thermodynamic behaviour of this system. We have presented the specific heat data for the IGW, obtained from extensive simulations on a square lattice; we observe a broad hump in the specific heat above the $θ$-point, contrary to expectation.
We investigate the multi-valley energy landscape of a 3-D on-lattice network model for covalent glasses, numerically determining the shape of the valleys, the local density of states, the density of minima and the local connectivity. We present some of these quantities in a graphical birds-eye view of the landscape, and discuss their implications for the relaxation dynamics and cooling behavior of glasses. The strong similarities between the landscape of this model and those of other complex systems point to the possibility of a common low-temperature dynamical description.
In the free energy landscape picture of glassy systems, the slow dynamics characteristic of these systems is believed to be due to the existence of a complicated free-energy landscape with many local minima. We show here that for a colloidal glassy material multiple paths can be taken through the free energy landscape, that can even lead to different 'final' non-ergodic states at the late stages of aging. We provide clear experimental evidence for the distinction of gel and glassy states in the system and show that for a range of colloid concentrations, the transition to non-ergodicity can occ…
In this paper we expose the results of our recent work on the dynamical TAP approach to mean field glassy systems. Our aim is to clarify the connection between free energy landscape and out of equilibrium dynamics in solvable models. Frequently qualitative explanations of glassy behaviour are based on the ``Free Energy Landscape Paradigm''. If its relevance for equilibrium properties is clear, the relationship between free energy landscape and out of equilibrium dynamics is not well understood yet. In this paper we clarify this relationship for the class of spin glass models which reproduce ph…
The distribution of information is essential for living system's ability to coordinate and adapt. Random walkers are often used to model this distribution process and, in doing so, one effectively assumes that information maintains its relevance over time. But the value of information in social and biological systems often decay and must continuously be updated. To capture the spatial dynamics of ageing information, we introduce time walkers. A time walker moves like a random walker, but interacts with traces left by other walkers, some representing older information, some newer. The traces fo…
We show that a glass transition, signaled by a peak in the specific heat vs. temperature, can occur because a glassy system that shows no signs of aging progresses so slowly through the energy landscape that the time needed to obtain an accurate estimate of the thermodynamic averages exceeds the observation time. We find that below the glass transition temperature of a three dimensional binary mixture of soft spheres, the specific heat increases with measurement time spans orders of magnitude longer than previously recognized equilibration times.
The minimal cooling speed required to form a glass is obtained for a simple solvable energy landscape model. The model, made from a two-level system modified to include the topology of the energy landscape, is able to capture either a glass transition or a crystallization depending on cooling rate. In this setup, the minimal cooling speed to achieve glass formation is then found to be related with the relaxation time and with the thermal history. In particular, we obtain that the thermal history encodes small fluctuations around the equilibrium population which are exponentially amplified near…
Using the potential energy landscape formalism we show that, in the temperature range in which the dynamics of a glass forming system is thermally activated, there exists a unique set of "basis glass states" each of which is confined to a single metabasin of the energy landscape of a glass forming system. These basis glass states tile the entire configuration space of the system, exhibit only secondary relaxation and are solid-like. Any macroscopic state of the system (whether liquid or glass) can be represented as a superposition of basis glass states and can be described by a probability dis…
The effects of floppy modes in the thermodynamical properties of a system are studied. From thermodynamical arguments, we deduce that floppy modes are not at zero frequency and thus a modified Debye model is used to take into account this effect. The model predicts a deviation from the Debye law at low temperatures. Then, the connection between the topography of the energy landscape, the topology of the phase space and the rigidity of a glass is explored. As a result, we relate the number of constraints and floppy modes with the statistics of the landscape. We apply these ideas to a simple mod…
How useful it is to think about the potential energy landscape of a complex many-body system depends in large measure on how direct the connection is to the system's dynamics. In this paper we show that, within what we call the potential energy landscape ensemble, it is possible to make direct connections between the geometry of the landscape and the long-time dynamical behaviors of systems such as supercooled liquids. We show, in particular, that the onset of slow dynamics in such systems is governed directly by the lengths of their geodesics - the shortest paths through their landscapes with…
We investigate numerically the dynamical behavior of the mean field 3-spin spin glass model: we study equilibrium dynamics, and compute equilibrium time scales as a function of the system size V. We find that for increasing volumes the time scales $τ$ increase like $\ln τ\propto V$. We also present an accurate study of the equilibrium static properties of the system.
It is possible to formulate the thermodynamics of a glass forming system in terms of the properties of inherent structures, which correspond to the minima of the potential energy and build up the potential energy landscape in the high-dimensional configuration space. In this work we quantitatively apply this general approach to a simulated model glass-forming system. We systematically vary the system size between N=20 and N=160. This analysis enables us to determine for which temperature range the properties of the glass former are governed by the regions of the configuration space, close to t…
A simple geometrical characterization of configuration space neighborhoods of local energy minima in spin glass landscapes is found by exhaustive search. Combined with previous Monte Carlo investigations of thermal domain growth, it allows a discussion of the connection between real and configuration space descriptions of low temperature relaxational dynamics. We argue that the part of state-space corresponding to a single growing domain is adequately modeled by a hierarchically organized set of states and that thermal (meta)stability in spin glasses is related to the nearly exponential local …
We study the evolution of the maximum energy $E_\max(t)$ reached between time $0$ and time $t$ in the dynamics of simple models with glassy energy landscapes, in instant quenches from infinite temperature to a target temperature $T$. Through a detailed description of the activated dynamics, we are able to describe the evolution of $E_\max(t)$ from short times, through the aging regime, until after equilibrium is reached, thus providing a detailed description of the long-time dynamics. Finally, we compare our findings with numerical simulations of the $p$-spin glass and show how the maximum ene…
Using the inherent structure formalism originally proposed by Stillinger and Weber [Phys. Rev. A 25, 978 (1982)], we generalize the thermodynamics of an energy landscape that has an ideal glass transition and derive the consequences for its equation of state. In doing so, we identify a separation of configurational and vibrational contributions to the pressure that corresponds with simulation studies performed in the inherent structure formalism. We develop an elementary model of landscapes appropriate to simple liquids which is based on the scaling properties of the soft-sphere potential comp…
A method is presented, which allows to sample directly low-temperature configurations of glassy systems, like spin glasses. The basic idea is to generate ground states and low lying excited configurations using a heuristic algorithm. Then, with the help of microcanonical Monte Carlo simulations, more configurations are found, clusters of configurations are determined and entropies evaluated. Finally equilibrium configuration are randomly sampled with proper Gibbs-Boltzmann weights. The method is applied to three-dimensional Ising spin glasses with +- J interactions and temperatures T<=0.5. The…
Recent work suggests that Heisenberg spin glasses may belong to the same universality class than structural glasses. Indeed, finding a lattice equivalent for supercooled liquids would probably allow easier numerical and analytical studies, that may help to answer long-standing questions on the glass transition. Supercooled liquids have many peculiar behaviors that should be found in the paramagnetic phase of Heisenberg spin glasses if the analogy between the two systems holds. It is with this motivation that we undertake a study of the paramagnetic phase of Heisenberg spin glasses. We shall em…
When a liquid melt is cooled, a glass or phase transition can be obtained depending on the cooling rate. Yet, this behavior has not been clearly captured in energy landscape models. Here a model is provided in which two key ingredients are considered based in the landscape, metastable states and their multiplicity. Metastable states are considered as in two level system models. However, their multiplicity and topology allows a phase transition in the thermodynamic limit, while a transition to the glass is obtained for fast cooling. By solving the corresponding master equation, the minimal spee…
We present the study of the landscape structure of athermal soft spheres both as a function of the packing fraction and of the energy. We find that, on approaching the jamming transition, the number of different configurations available to the system has a steep increase and that a hierarchical organization of the landscape emerges. We use the knowledge of the structure of the landscape to predict the values of thermodynamic observables on the edge of the transition.
We investigate the energy landscape of two dimensional network models for covalent glasses by means of the lid algorithm. For three different particle densities and for a range of network sizes, we exhaustively analyse many configuration space regions enclosing deep-lying energy minima. We extract the local densities of states and of minima, and the number of states and minima accessible below a certain energy barrier, the 'lid'. These quantities show on average a close to exponential growth as a function of their respective arguments. We calculate the configurational entropy for these pockets…
We present the results of a large-scale numerical study of the equilibrium three-dimensional Edwards-Anderson Ising spin glass with Gaussian disorder. Using parallel tempering (replica exchange) Monte Carlo we measure various static, as well as dynamical quantities, such as the autocorrelation times and round-trip times for the parallel tempering Monte Carlo method. The correlation between static and dynamic observables for 5000 disorder realizations and up to 1000 spins down to temperatures at 20% of the critical temperature is examined. Our results show that autocorrelation times are directl…
The free-energy landscape of two peptides is evaluated at various temperatures and an estimate for its fractal dimension at these temperatures calculated. We show that monitoring this quantity as a function of temperature allows to determine the glass transition temperature.
Very persistent random walkers reveal transitions in landscape topology
ICTP South American Institute for Fundamental Research（国际理论物理中心南美基础研究所）；Instituto de Física Teórica, Universidade Estadual Paulista “Júlio de Mesquita Filho”（圣保罗州立大学朱利奥·德·梅斯基塔·菲略教授理论物理研究所）
We present an analytical approximation scheme for the first passage time distribution on a finite interval of a random walker on a random forcing energy landscape. The approximation scheme captures the behavior of the distribution over all timescales in the problem. The results are carefully checked against numerical simulations.
We introduce a generalization of the cavity, or Bethe-Peierls, method that allows to follow Gibbs states when an external parameter, e.g. the temperature, is adiabatically changed. This allows to obtain new quantitative results on the static and dynamic behavior of mean field disordered systems such as models of glassy and amorphous materials or random constraint satisfaction problems. As a first application, we discuss the residual energy after a very slow annealing, the behavior of out-of-equilibrium states, and demonstrate the presence of temperature chaos in equilibrium. We also explore th…
We study the first passage dynamics of an ageing stochastic process in the continuous time random walk (CTRW) framework. In such CTRW processes the test particle performs a random walk, in which successive steps are separated by random waiting times distributed in terms of the waiting time probability density function $ψ(t) \simeq t^{-1-α}$) ($0\le α\le 2$). An ageing stochastic process is defined by the explicit dependence of its dynamic quantities on the ageing time $t_a$, the time elapsed between its preparation and the start of the observation. Subdiffusive ageing CTRWs describe systems su…
For a model glass-former we demonstrate via computer simulations how macroscopic dynamic quantities can be inferred from a PEL analysis. The essential step is to consider whole superstructures of many PEL minima, called metabasins, rather than single minima. We show that two types of metabasins exist: some allowing for quasi-free motion on the PEL (liquid-like), the others acting as traps (solid-like). The activated, multi-step escapes from the latter metabasins are found to dictate the slowing down of dynamics upon cooling over a much broader temperature range than is currently assumed.
An appropriate model for the random energy landscape in organic glasses is a spatially correlated Gaussian field. We calculated the distribution of the average value of a Gaussian random field in a finite domain. The results of the calculation demonstrate a strong dependence of the width of the distribution on the spatial correlations of the field. Comparison with the simulation results for the distribution of the size of the cluster indicates that the distribution of an average field could serve as a useful tool for the estimation of the asymptotic behavior of the distribution of the size of …
We have studied the topology of the energy landscape of a spin-glass model and the effect of frustration on it by looking at the connectivity and disconnectivity graphs of the inherent structure. The connectivity network shows the adjacency of energy minima whereas the disconnectivity network tells us about the heights of the energy barriers. Both graphs are constructed by the exact enumeration of a two-dimensional square lattice of a frustrated spin glass with nearest-neighbor interactions up to the size of 27 spins. The enumeration of the energy-landscape minima as well as the analytical mea…
Glass is a microscopically disordered, solid form of matter that results when a fluid is cooled or compressed in such a fashion that it does not crystallise. Almost all types of materials are capable of glass formation -- polymers, metal alloys, and molten salts, to name a few. Given such diversity, organising principles which systematise data concerning glass formation are invaluable. One such principle is the classification of glass formers according to their fragility\cite{fragility}. Fragility measures the rapidity with which a liquid's properties such as viscosity change as the glassy sta…
Glasses are amorphous solids whose constituent particles are caged by their neighbors and thus cannot flow. This sluggishness is often ascribed to the free energy landscape containing multiple minima (basins) separated by high barriers. Here we show, using theory and numerical simulation, that the landscape is much rougher than is classically assumed. Deep in the glass, it undergoes a "roughness transition" to fractal basins. This brings about isostaticity at jamming and marginality of glassy states near jamming. Critical exponents for the basin width, the weak force distribution, and the spat…
We propose a way to analyze the landscape geometry explored by a glassy system after a quench solely based on time series of energy values recorded during a simulation. Entry and exit times for landscape `valleys' are defined operationally by the occurrence of anomalous energy changes revealed by barrier and energy records. Linking these non-equilibrium events--or `earthquakes'-- to the record statistics of the thermal noise immediately leads to the $\ln t$ relaxation behavior ubiquitous in glassy dynamics. Aging of Ising spin glasses in two and three dimensions is studied as a check for a num…
In principle, all of the dynamical complexities of many-body systems are encapsulated in the potential energy landscapes on which the atoms move - an observation that suggests that the essentials of the dynamics ought to be determined by the geometry of those landscapes. But what are the principal geometric features that control the long-time dynamics? We suggest that the key lies not in the local minima and saddles of the landscape, but in a more global property of the surface: its accessible pathways. In order to make this notion more precise we introduce two ideas: (1) a switch to a new ens…
We study the distribution of overlaps of glassy minima, taking proper care of residual symmetries of the system. Ensembles of locally stable, low lying glassy states are efficiently generated by rapid cooling from the liquid phase which has been equilibrated at a temperature $T_{run}$. Varying $T_{run}$, we observe a transition from a regime where a broad range of states are sampled to a regime where the system is almost always trapped in a metastable glassy state. We do not observe any structure in the distribution of overlaps of glassy minima, but find only very weak correlations, comparable…
We introduce a diffusion model for energetically inhomogeneous systems. A random walker moves on a spin-S Ising configuration, which generates the energy landscape on the lattice through the nearest-neighbors interaction. The underlying energetic environment is also made dynamic by properly coupling the walker with the spin lattice. In fact, while the walker hops across nearest-neighbor sites, it can flip the pertaining spins, realizing a diffusive dynamics for the Ising system. As a result, the walk is biased towards high energy regions, namely the boundaries between clusters. Besides, the co…
We numerically study the zero-temperature relaxation dynamics of several glass-forming models to their inherent structures, following quenches from equilibrium configurations sampled across a wide range of initial temperatures. In a mean-field Mari-Kurchan model, we find that relaxation changes from a power-law to an exponential decay below a well-defined temperature, consistent with recent findings in mean-field $p$-spin models. By contrast, for finite-dimensional systems, the relaxation is always algebraic, with a non-trivial universal exponent at high temperatures crossing over to a harmoni…
An efficient algorithm is developed to construct disconnectivity graphs by a random walk over basins of attraction. This algorithm can detect a large number of local minima, find energy barriers between them, and estimate local thermal averages over each basin of attraction. It is applied to the SK spin glass Hamiltonian where existing methods have difficulties even for a moderate number of spins. Finite-size results are used to make predictions in the thermodynamic limit that match theoretical approximations and recent findings on the free energy landscapes of SK spin glasses.
An appropriate model for the random energy landscape in organic glasses is a spatially correlated Gaussian field, generated by randomly located and oriented dipoles and quadrupoles. Correlation properties of energetic disorder directly dictates the mobility dependence on the applied electric field. Electrostatic disorder is significantly modified in the vicinity of the electrode that affects injection properties. Correlated Gaussian field forms clusters. We suggest a simple method to estimate an asymptotics of the cluster distribution on size for deep clusters where a value of the field on eac…
For amorphous solids, it has been intensely debated whether the traditional view on solids, in terms of the ground state and harmonic low energy excitations on top of it, such as phonons, is still valid. Recent theoretical developments of amorphous solids revealed the possibility of unexpectedly complex free energy landscapes where the simple harmonic picture breaks down. Here we demonstrate that standard rheological techniques can be used as powerful tools to examine non-trivial consequences of such complex free energy landscapes. By extensive numerical simulations on a hard sphere glass unde…
We study adaptation of a haploid asexual population on a fitness landscape defined over binary genotype sequences of length $L$. We consider greedy adaptive walks in which the population moves to the fittest among all single mutant neighbors of the current genotype until a local fitness maximum is reached. The landscape is of the rough mount Fuji type, which means that the fitness value assigned to a sequence is the sum of a random and a deterministic component. The random components are independent and identically distributed random variables, and the deterministic component varies linearly w…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical properties of silica, an archetypal network-forming material. Structural and dynamical properties, including dynamic heterogeneities and the nature of local rearrangements, are investigated in detail and a direct comparison with models of close-packed, fragile glass-formers is performed. The outcome of this comparison is rationalized in terms of the properties of …
The Thouless, Anderson, Palmer (TAP) approach to thermodynamics of mean field spin-glasses is generalised to dynamics. A method to compute the dynamical TAP equations is developed and applied to the p-spin spherical model. In this context we show to what extent the dynamics can be represented as an evolution in the free energy landscape. In particular the relationship between the long-time dynamics and the local properties of the free energy landscape shows up explicitly within this approach. Conversely, by an instantaneous normal modes analysis we show that the local properties of the energy …
We present a simple mathematical framework for the description of the dynamics of glassy systems in terms of a random walk in a complex energy landscape pictured as a network of minima. We show how to use the tools developed for the study of dynamical processes on complex networks, in order to go beyond mean-field models that consider that all minima are connected to each other. We consider several possibilities for the transition rates between minima, and show that in all cases the existence of a glassy phase depends on a delicate interplay between the network's topology and the relationship …
The complex dynamics of an increasing number of systems is attributed to the emergence of a rugged energy landscape with an exponential number of metastable states. To develop this picture into a predictive dynamical theory I discuss how to compute the exponentially small probability of a jump from one metastable state to another. This is expressed as a path integral that can be evaluated by saddle-point methods in mean-field models, leading to a boundary value problem. The resulting dynamical equations are solved numerically by means of a Newton-Krylov algorithm in the paradigmatic spherical …
We study biological evolution on a random fitness landscape where correlations are introduced through a linear fitness gradient of strength $c$. When selection is strong and mutations rare the dynamics is a directed uphill walk that terminates at a local fitness maximum. We analytically calculate the dependence of the walk length on the genome size $L$. When the distribution of the random fitness component has an exponential tail we find a phase transition of the walk length $D$ between a phase at small $c$ where walks are short $(D \sim \ln L)$ and a phase at large $c$ where walks are long $(…
We consider the adaptation dynamics of an asexual population that walks uphill on a rugged fitness landscape which is endowed with large number of local fitness peaks. We work in a parameter regime where only those mutants that are single mutation away are accessible, as a result of which the population eventually gets trapped at a local fitness maximum and the adaptive walk terminates. We study how the number of adaptive steps taken by the population before reaching a local fitness peak depends on the initial fitness of the population, the extreme value distribution of the beneficial mutation…
We study the heterogeneous dynamics of attractive colloidal particles close to the gel transition using confocal microscopy experiments combined with a theoretical statistical analysis. We focus on single particle dynamics and show that the self part of the van Hove distribution function is not the Gaussian expected for a Fickian process, but that it reflects instead the existence, at any given time, of colloids with widely different mobilities. Our confocal microscopy measurements can be described well by a simple analytical model based on a conventional continuous time random walk picture, a…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent dynamics'' approach we find direct numerical evidence for the long held view that below a crossover temperature, $T_x$, the liquid's dynamics can be separated into (i) vibrations around inherent structures and (ii) transitions between inherent structures (M. Goldstein, J. Chem. Phys. {\bf 51}, 3728 (1969)), i.e., the dynamics become ``dominated'' by the potenti…
We report a molecular dynamics simulation study of the properties of the potential energy landscape sampled by a system of water molecules during the process of generating a glass by cooling, and during the process of regenerating the equilibrium liquid by heating the glass. We study the dependence of these processes on the cooling/heating rates as well as on the role of aging (the time elapsed in the glass state). We compare the properties of the potential energy landscape sampled during these processes with the corresponding properties sampled in the liquid equilibrium state to elucidate und…
An analytical model of non-Gaussian energy landscape of low-temperature fluids is developed based on the thermodynamics of the fluid of dipolar hard spheres. The entire excitation profile of the liquid, from the high temperatures to the point of ideal-glass transition, has been obtained from the Monte Carlo simulations. The fluid of dipolar hard spheres loses stability when reaching the point of ideal-glass transition transforming via a first-order transition into a columnar liquid phase of dipolar chains locally arranged in a body-centered tetragonal order.
Polydispersity is found to have a significant effect on the potential energy landscape; the the average inherent structure energy with temperature decreases with polydispersity. Increasing polydispersity at fixed volume fraction decreases the glass transition temperature and the fragility of glass formation analogous to the antiplasticization seen in some polymeric melts. An interesting temperature dependent crossover of heterogeneity with polydispersity is observed at low temperature due to the faster build-up of dynamic heterogeneity at lower polydispersity.
We exploit a relation between the mean number $N_{m}$ of minima of random Gaussian surfaces and extreme eigenvalues of random matrices to understand the critical behaviour of $N_{m}$ in the simplest glass-like transition occuring in a toy model of a single particle in $N$-dimensional random environment, with $N\gg 1$. Varying the control parameter $μ$ through the critical value $μ_c$ we analyse in detail how $N_{m}(μ)$ drops from being exponentially large in the glassy phase to $N_{m}(μ)\sim 1$ on the other side of the transition. We also extract a subleading behaviour of $N_{m}(μ)$ in both gl…
We calculate the density of stationary points and minima of a $N\gg 1$ dimensional Gaussian energy landscape. We use it to show that the point of zero-temperature replica symmetry breaking in the equilibrium statistical mechanics of a particle placed in such a landscape in a spherical box of size $L=R\sqrt{N}$ corresponds to the onset of exponential in $N$ growth of the cumulative number of stationary points, but not necessarily the minima. For finite temperatures we construct a simple variational upper bound on the true free energy of the $R=\infty$ version of the problem and show that this a…
The spherical p-spin model is not only a fundamental model in statistical mechanics of disordered system, but has recently gained popularity since many hard problems in machine learning can be mapped on it. Thus the study of the out of equilibrium dynamics in this model is interesting both for the glass physics and for its implications on algorithms solving NP-hard problems. We revisit the long-time limit of the out of equilibrium dynamics of mean-field spherical mixed p-spin models. We consider quenches (gradient descent dynamics) starting from initial conditions thermalized at some temperatu…
