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arXiv:2009.14231 · Physical review. B./Physical review. B

Quantitative and interpretable order parameters for phase transitions from persistent homology

Alex Cole, Gregory J. Loges, Gary Shiu

Published Sep 28, 2021• 38 citations
arXivHTMLPDF

Abstract

We apply modern methods in computational topology to the task of discovering and characterizing phase transitions. As illustrations, we apply our method to four two-dimensional lattice spin models: the Ising, square ice, XY, and fully frustrated XY models. In particular, we use persistent homology, which computes the births and deaths of individual topological features as a coarse-graining scale or sublevel threshold is increased, to summarize multiscale and high-point correlations in a spin configuration. We employ vector representations of this information called persistence images to formulate and perform the statistical task of distinguishing phases. For the models we consider, a simple logistic regression on these images is sufficient to identify the phase transition. Interpretable order parameters are then read from the weights of the regression. This method suffices to identify magnetization, frustration, and vortex-antivortex structure as relevant features for phase transitions in our models. We also define ``persistence'' critical exponents and study how they are related to those critical exponents usually considered.

DOI
10.1103/physrevb.104.104426

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We apply modern methods in computational topology to the task of discovering and characterizing phase transitions. As illustrations, we apply our method to four two-dimensional lattice spin models: the Ising, square ice, XY, and fully frustrated XY models. In particular, we use persistent homology, which computes the births and deaths of individual topological features as a coarse-graining scale or sublevel threshold is increased, to summarize multiscale and high-point correlations in a spin configuration. We employ vector representations of this information called persistence images to formulate and perform the statistical task of distinguishing phases. For the models we consider, a simple logistic regression on these images is sufficient to identify the phase transition. Interpretable order parameters are then read from the weights of the regression. This method suffices to identify magnetization, frustration, and vortex-antivortex structure as relevant features for phase transitions in our models. We also define ``persistence'' critical exponents and study how they are related to those critical exponents usually considered.
This thesis motivates and examines the use of methods from topological data analysis in detecting and analysing topological features relevant to models from sta-tistical physics and particle physics.In statistical physics, we use persistent homology as an observable of three dif-ferent variants of the two-dimensional XY model in order to identify relevant topo-logical features and study their relation to the phase transitions undergone by each model. We examine models with the classical XY action, a topological lattice action, and an action with an additional nematic term. In particular, we introduce a new way of computing the persistent homology of lattice spin model configurations and demonstrate its use in detecting topological defects called vortices. By considering the fluctuations in the output of logistic regression and k-nearest neighbours mod-els trained on persistence images, we develop a methodology to extract estimates of the critical temperature and the critical exponent of the correlation length. We put particular emphasis on finite-size scaling behaviour and producing estimates with quantifiable error. For each model we successfully identify its phase transition(s) and are able to get an accurate determination of the critical temperatures and critical exponents of the correlation length.In particle physics, we investigate the use of persistent homology as a means to detect and quantitatively describe center vortices in SU(2) lattice gauge theory in a gauge-invariant manner. The sensitivity of our method to vortices in the deconfined phase is confirmed by using twisted boundary conditions which inspires the definition of a new phase indicator for the deconfinement phase transition. We also construct a phase indicator without reference to twisted boundary conditions using a k-nearest neighbours classifier. Finite-size scaling analyses of both persistence-based indicators yield accurate estimates of the critical β and critical exponent of correlation length for the deconfinement phase transition. We also use persistent homology to study the stability of vortices under gradient flow and the classification of different vortex surface geometries.
We use persistent homology and persistence images as an observable of three variants of the two-dimensional XY model to identify and study their phase transitions. We examine models with the classical XY action, a topological lattice action, and an action with an additional nematic term. In particular, we introduce a way of computing the persistent homology of lattice spin model configurations and, by considering the fluctuations in the output of logistic regression and k-nearest neighbor models trained on persistence images, we develop a methodology to extract estimates of the critical temperature and the critical exponent of the correlation length. We put particular emphasis on finite-size scaling behavior and producing estimates with quantifiable error. For each model we successfully identify its phase transition(s) and are able to get an accurate determination of the critical temperatures and critical exponents of the correlation length.
We use persistent homology and persistence images as an observable of three variants of the two-dimensional XY model to identify and study their phase transitions. We examine models with the classical XY action, a topological lattice action, and an action with an additional nematic term. In particular, we introduce a way of computing the persistent homology of lattice spin model configurations and, by considering the fluctuations in the output of logistic regression and k-nearest neighbor models trained on persistence images, we develop a methodology to extract estimates of the critical temperature and the critical exponent of the correlation length. We put particular emphasis on finite-size scaling behavior and producing estimates with quantifiable error. For each model we successfully identify its phase transition(s) and are able to get an accurate determination of the critical temperatures and critical exponents of the correlation length.
Point-cloud persistent homology (PH) -- computing alpha or Rips complexes on spin-position point clouds -- has been widely applied to detect phase transitions in classical spin models since Donato et al. (2016), with subsequent studies attributing the detection to the topological content of the persistence diagram. We ask a simple question that has not been posed: what fraction of the PH signal is genuinely topological? We introduce f_topo, a quantitative decomposition that separates the density-driven and topological contributions to any PH statistic by comparing real spin configurations against density-matched shuffled null models. Across the 2D Ising model (system sizes L = 16-128, ten temperatures) and Potts models (q = 3, 5), we find that H_0 statistics -- total persistence, persistence entropy, feature count -- are 94-100% density-driven (f_topo < 0.07). The density-matched shuffled null detects T_c at the identical location and with comparable peak height as real configurations, showing that density alone is sufficient for phase transition detection. However, H_1 statistics are partially topological: the topological fraction grows with system size as delta(TP_{H_1}) ~ L^{0.53} and follows a finite-size scaling collapse delta(T, L) = L^{0.53} g(tL^{1/nu}) with collapse quality CV = 0.27. The longest persistence bar is strongly topological (f_topo > 1) and scales with the correlation length. A scale-resolved analysis reveals that the topological excess shifts from large-scale to small-scale features as L increases. We propose that the TDA-for-phase-transitions community adopt shuffled null models as standard practice, and that H_1 rather than H_0 statistics be used when genuine topological information is sought.
Order parameters are key to our understanding of phases of matter. Not only do they allow to classify phases, but they also enable the study of phase transitions through their critical exponents which identify the universal long-range physics underlying the transition. Topological phases are exotic quantum phases which are lacking the characterization in terms of order parameters. While probes have been developed to identify such phases, those probes are only qualitative in that they take discrete values, and thus provide no means to study the scaling behavior in the vicinity of phase transitions. In this paper, we develop a framework based on variational tensor networks (infinite Projected Entangled Pair States, or iPEPS) for the quantitative study of topological phase transitions through topological order parameters. These order parameters allow to quantitatively probe the behavior through a phase transition and thus to identify universal signatures of topological phase transitions. We apply our framework to the study of the Toric Code model in different magnetic fields, which along some special lines maps to the (2+1)D Ising model. Our method identifies 3D Ising critical exponents for the entire transition, consistent with those special cases and general belief. However, we in addition also find a novel critical exponent β∗≈0.02\beta^*\approx 0.02β∗≈0.02 for one of our topological order parameters, which we relate to disorder parameters in the 3D Ising model. This shows that our topological order parameters can provide additional means to characterize the universal data at topological phase transitions, and altogether demonstrates the power of this framework to microscopically study topological phase transitions and identify the universal data underlying the transition.
In this paper, we apply machine learning methods to study phase transitions in certain statistical mechanical models on the two-dimensional lattices, whose transitions involve nonlocal or topological properties, including site and bond percolations, the XY model, and the generalized XY model. We find that using just one hidden layer in a fully connected neural network, the percolation transition can be learned and the data collapse by using the average output layer gives correct estimate of the critical exponent ν. We also study the Berezinskii-Kosterlitz-Thouless transition, which involves binding and unbinding of topological defects, vortices and antivortices, in the classical XY model. The generalized XY model contains richer phases, such as the nematic phase, the paramagnetic and the quasi-long-range ferromagnetic phases, and we also apply machine learning method to it. We obtain a consistent phase diagram from the network trained with only data along the temperature axis at two particular parameter Δ values, where Δ is the relative weight of pure XY coupling. Aside from using the spin configurations (either angles or spin components) as the input information in a convolutional neural network, we devise a feature engineering approach using the histograms of the spin orientations in order to train the network to learn the three phases in the generalized XY model and demonstrate that it indeed works. The trained network by using system size L×L can be used to the phase diagram for other sizes (L^{'}×L^{'}, where L^{'}≠L) without any further training.