No Arabic abstract
We analyze the convergence of the irreversible event-chain Monte Carlo algorithm for continuous spin models in the presence of topological excitations. In the two-dimensional XY model, we show that the local nature of the Markov-chain dynamics leads to slow decay of vortex-antivortex correlations while spin waves decorrelate very quickly. Using a Frechet description of the maximum vortex-antivortex distance, we quantify the contributions of topological excitations to the equilibrium correlations, and show that they vary from a dynamical critical exponent z sim 2 at the critical temperature to z sim 0 in the limit of zero temperature. We confirm the event-chain algorithms fast relaxation (corresponding to z = 0) of spin waves in the harmonic approximation to the XY model. Mixing times (describing the approach towards equilibrium from the least favorable initial state) however remain much larger than equilibrium correlation times at low temperatures. We also describe the respective influence of topological monopole-antimonopole excitations and of spin waves on the event-chain dynamics in the three-dimensional Heisenberg model.
The event-chain Monte Carlo (ECMC) method is an irreversible Markov process based on the factorized Metropolis filter and the concept of lifted Markov chains. Here, ECMC is applied to all-atom models of multi-particle interactions that include the long-ranged Coulomb potential. We discuss a line-charge model for the Coulomb potential and demonstrate its equivalence with the standard Coulomb model with tin-foil boundary conditions. Efficient factorization schemes for the potentials used in all-atom water models are presented, before we discuss the best choice for lifting schemes for factors of more than three particles. The factorization and lifting schemes are then applied to simulations of point-charge and charged-dipole Coulomb gases, as well as to small systems of liquid water. For a locally charge-neutral system in three dimensions, the algorithmic complexity is O(N log N) in the number N of particles. In ECMC, a Particle-Particle method, it is achieved without the interpolating mesh required for the efficient implementation of other modern Coulomb algorithms. An event-driven, cell-veto-based implementation samples the equilibrium Boltzmann distribution using neither time-step approximations nor spatial cutoffs on the range of the interaction potentials. We discuss prospects and challenges for ECMC in soft condensed-matter and biological physics.
We study the continuous one-dimensional hard-sphere model and present irreversible local Markov chains that mix on faster time scales than the reversible heatbath or Metropolis algorithms. The mixing time scales appear to fall into two distinct universality classes, both faster than for reversible local Markov chains. The event-chain algorithm, the infinitesimal limit of one of these Markov chains, belongs to the class presenting the fastest decay. For the lattice-gas limit of the hard-sphere model, reversible local Markov chains correspond to the symmetric simple exclusion process (SEP) with periodic boundary conditions. The two universality classes for irreversible Markov chains are realized by the totally asymmetric simple exclusion process (TASEP), and by a faster variant (lifted TASEP) that we propose here. Lifted Markov chains and the recently introduced factorized Metropolis acceptance rule extend the irreversible Markov chains discussed here to general pair interactions and to higher dimensions.
We discuss a canonical structure that provides a unifying description of dynamical large deviations for irreversible finite state Markov chains (continuous time), Onsager theory, and Macroscopic Fluctuation Theory. For Markov chains, this theory involves a non-linear relation between probability currents and their conjugate forces. Within this framework, we show how the forces can be split into two components, which are orthogonal to each other, in a generalised sense. This splitting allows a decomposition of the pathwise rate function into three terms, which have physical interpretations in terms of dissipation and convergence to equilibrium. Similar decompositions hold for rate functions at level 2 and level 2.5. These results clarify how bounds on entropy production and fluctuation theorems emerge from the underlying dynamical rules. We discuss how these results for Markov chains are related to similar structures within Macroscopic Fluctuation Theory, which describes hydrodynamic limits of such microscopic models.c Fluctuation Theory, which describes hydrodynamic limits of such microscopic models.
We numerically investigate elementary excitations of the Heisenberg alternating-spin chains with two kinds of spins 1 and 1/2 antiferromagnetically coupled to each other. Employing a recently developed efficient Monte Carlo technique as well as an exact diagonalization method, we verify the spin-wave argument that the model exhibits two distinct excitations from the ground state which are gapless and gapped. The gapless branch shows a quadratic dispersion in the small-momentum region, which is of ferromagnetic type. With the intention of elucidating the physical mechanism of both excitations, we make a perturbation approach from the decoupled-dimer limit. The gapless branch is directly related to spin 1s, while the gapped branch originates from cooperation of the two kinds of spins.
Motzkin spin chains are frustration-free models whose ground-state is a combination of Motzkin paths. The weight of such path contributions can be controlled by a deformation parameter t. As a function of the latter these models, beside the formation of domain wall structures, exhibit a Berezinskii-Kosterlitz-Thouless phase transition for t=1 and gapped Haldane topological orders with constant decay of the string order parameters for t < 1. By means of numerical calculations we show that the topological properties of the Haldane phases depend on the spin value. This allows to classify different kinds of hidden antiferromagnetic Haldane gapped regimes associated to nontrivial features like symmetry-protected topological order. Our results from one side allow to clarify the physical properties of Motzkin frustration-free chains and from the other suggest them as a new interesting and paradigmatic class of local spin Hamiltonians.