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Register a new userApplication of Simulated Tempering and Magnetizing to a Two-Dimensional Potts Model
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Tetsuro Nagai Nagoyan University
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We applied the simulated tempering and magnetizing (STM) method to the two-dimensional three-state Potts model in an external magnetic field in order to perform further investigations of the STMs applicability. The temperature as well as the external field are treated as dynamical variables updated during the STM simulations. After we obtained adequate information for several lattice sizes $L$ (up to $160times 160$), we also performed a number of conventional canonical simulations of large lattices, especially in order to illustrate the crossover behavior of the Potts model in external field with increasing $L$. The temperature and external field for larger lattice size simulations were chosen by extrapolation of the detail information obtained by STM. We carefully analyzed the crossover scaling at the phase transitions with respect to the lattice size as well as the temperature and external field. The crossover behavior is clearly observed in the simulations in agreement with theoretical predictions.
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We performed two-dimensional simulated tempering (ST) simulations of the two-dimensional Ising model with different lattice sizes in order to investigate the two-dimensional STs applicability to dealing with phase transitions and to study the crossover of critical scaling behavior. The external field, as well as the temperature, was treated as a dynamical variable updated during the simulations. Thus, this simulation can be referred to as Simulated Tempering and Magnetizing (STM). We also performed the Simulated Magnetizing (SM) simulations, in which the external field was considered as a dynamical variable and temperature was not. As has been discussed by previous studies, the ST method is not always compatible with first-order phase transitions. This is also true in the magnetizing process. Flipping of the entire magnetization did not occur in the SM simulations under $T_mathrm{c}$ in large lattice-size simulations. However, the phase changed through the high temperature region in the STM simulations. Thus, the dimensional extension let us eliminate the difficulty of the first-order phase transitions and study wide area of the phase space. We then discuss how frequently parameter-updating attempts should be made for optimal convergence. The results favor frequent attempts. We finally study the crossover behavior of the phase transitions with respect to the temperature and external field. The crossover behavior was clearly observed in the simulations in agreement with the theoretical implications.
Many proteins in cells are capable of sensing and responding to piconewton scale forces, a regime in which conformational changes are small but significant for biological processes. In order to efficiently and effectively sample the response of these proteins to small forces, enhanced sampling techniques will be required. In this work, we derive, implement, and evaluate an efficient method to simultaneously sample the result of applying any constant pulling force within a specified range to a molecular system of interest. We start from Simulated Tempering in Force, whereby force is applied as a linear bias on a collective variable to the systems Hamiltonian, and the coefficient is taken as a continuous auxiliary degree of freedom. We derive a formula for an average collective-variable-dependent force, which depends on a set of weights, learned on-the-fly throughout a simulation, that reflect the limit where force varies infinitely quickly. These weights can then be used to retroactively compute averages of any observable at any force within the specified range. This technique is based on recent work deriving similar equations for Infinite Switch Simulated Tempering in Temperature, that showed the infinite switch limit is the most efficient for sampling. Here, we demonstrate that our method accurately and simultaneously samples molecular systems at all forces within a user defined force range, and show how it can serve as an enhanced sampling tool for cases where the pulling direction destabilizes states of low free-energy at zero-force. This method is implemented in, and will be freely-distributed with, the PLUMED open-source sampling library, and hence can be readily applied to problems using a wide range of molecular dynamics software packages.
The two-dimensional Potts model can be studied either in terms of the original Q-component spins, or in the geometrical reformulation via Fortuin-Kasteleyn (FK) clusters. While the FK representation makes sense for arbitrary real values of Q by construction, it was only shown very recently that the spin representation can be promoted to the same level of generality. In this paper we show how to define the Potts model in terms of observables that simultaneously keep track of the spin and FK degrees of freedom. This is first done algebraically in terms of a transfer matrix that couples three different representations of a partition algebra. Using this, one can study correlation functions involving any given number of propagating spin clusters with prescribed colours, each of which contains any given number of distinct FK clusters. For 0 <= Q <= 4 the corresponding critical exponents are all of the Kac form h_{r,s}, with integer indices r,s that we determine exactly both in the bulk and in the bounda
We studied the non-equilibrium dynamics of the q-state Potts model in the square lattice, after a quench to sub-critical temperatures. By means of a continuous time Monte Carlo algorithm (non-conserved order parameter dynamics) we analyzed the long term behavior of the energy and relaxation time for a wide range of quench temperatures and system sizes. For q>4 we found the existence of different dynamical regimes, according to quench temperature range. At low (but finite) temperatures and very long times the Lifshitz-Allen-Cahn domain growth behavior is interrupted with finite probability when the system stuck in highly symmetric non-equilibrium metastable states, which induce activation in the domain growth, in agreement with early predictions of Lifshitz [JETP 42, 1354 (1962)]. Moreover, if the temperature is very low, the system always gets stuck at short times in a highly disordered metastable states with finite life time, which have been recently identified as glassy states. The finite size scaling properties of the different relaxation times involved, as well as their temperature dependency are analyzed in detail.
Evaporation/condensation transition of the Potts model on square lattice is numerically investigated by the Wang-Landau sampling method. Intrinsically system size dependent discrete transition between supersaturation state and phase-separation state is observed in the microcanonical ensemble by changing constrained internal energy. We calculate the microcanonical temperature, as a derivative of microcanonical entropy, and condensation ratio, and perform a finite size scaling of them to indicate clear tendency of numerical data to converge to the infinite size limit predicted by phenomenological theory for the isotherm lattice gas model.
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