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First-order phase transitions: A study through the parallel tempering method

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 Added by Carlos Fiore
 Publication date 2008
  fields Physics
and research's language is English




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We study the applicability of the {it parallel tempering method} (PT) in the investigation of first- order phase transitions. In this method, replicas of the same system are simulated simultaneously at different temperatures and the configurations of two randomly chosen replicas can occasionally be interchanged. We apply the PT for the Blume-Emery-Griffiths (BEG) model, which displays strong first-order transitions at low temperatures. A precise estimate of coexistence lines is obtained, revealing that the PT may be a successful tool for the characterization of discontinuous transitions.



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We review several parallel tempering schemes and examine their main ingredients for accuracy and efficiency. The present study covers two selection methods of temperatures and several choices for the exchange of replicas, including a recent novel all-pair exchange method. We compare the resulting schemes and measure specific heat errors and efficiency using the two-dimensional (2D) Ising model. Our tests suggest that, an earlier proposal for using numbers of local moves related to the canonical correlation times is one of the key ingredients for increasing efficiency, and protocols using cluster algorithms are found to be very effective. Some of the protocols are also tested for efficiency and ground state production in 3D spin glass models where we find that, a simple nearest-neighbor approach using a local n-fold way algorithm is the most effective. Finally, we present evidence that the asymptotic limits of the ground state energy for the isotropic case and that of an anisotropic case of the 3D spin-glass model are very close and may even coincide.
A framework is presented for carrying out simulations of equilibrium systems in the microcanonical ensemble using annealing in an energy ceiling. The framework encompasses an equilibrium version of simulated annealing, population annealing and hybrid algorithms that interpolate between these extremes. These equilibrium, microcanonical annealing algorithms are applied to the thermal first-order transition in the 20-state, two-dimensional Potts model. All of these algorithms are observed to perform well at the first-order transition though for the system sizes studied here, equilibrium simulated annealing is most efficient.
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We investigate the effects of dissipation on the quantum dynamics of many-body systems at quantum transitions, especially considering those of the first order. This issue is studied within the paradigmatic one-dimensional quantum Ising model. We analyze the out-of-equilibrium dynamics arising from quenches of the Hamiltonian parameters and dissipative mechanisms modeled by a Lindblad master equation, with either local or global spin operators acting as dissipative operators. Analogously to what happens at continuous quantum transitions, we observe a regime where the system develops a nontrivial dynamic scaling behavior, which is realized when the dissipation parameter $u$ (globally controlling the decay rate of the dissipation within the Lindblad framework) scales as the energy difference $Delta$ of the lowest levels of the Hamiltonian, i.e., $usim Delta$. However, unlike continuous quantum transitions where $Delta$ is power-law suppressed, at first-order quantum transitions $Delta$ is exponentially suppressed with increasing the system size (provided the boundary conditions do not favor any particular phase).
We introduce a new update scheme to systematically improve the efficiency of parallel tempering simulations. We show that by adapting the number of sweeps between replica exchanges to the canonical autocorrelation time, the average round-trip time of a replica in temperature space can be significantly decreased. The temperatures are not dynamically adjusted as in previous attempts but chosen to yield a 50% exchange rate of adjacent replicas. We illustrate the new algorithm with results for the Ising model in two and the Edwards-Anderson Ising spin glass in three dimensions
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