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Register a new userExtending canonical Monte Carlo methods
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Added by
Luisberis Velazquez-Abad
Publication date
2010
fields
Physics
and research's language is
English
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In this work, we discuss the implications of a recently obtained equilibrium fluctuation-dissipation relation on the extension of the available Monte Carlo methods based on the consideration of the Gibbs canonical ensemble to account for the existence of an anomalous regime with negative heat capacities $C<0$. The resulting framework appears as a suitable generalization of the methodology associated with the so-called textit{dynamical ensemble}, which is applied to the extension of two well-known Monte Carlo methods: the Metropolis importance sample and the Swendsen-Wang clusters algorithm. These Monte Carlo algorithms are employed to study the anomalous thermodynamic behavior of the Potts models with many spin states $q$ defined on a $d$-dimensional hypercubic lattice with periodic boundary conditions, which successfully reduce the exponential divergence of decorrelation time $tau$ with the increase of the system size $N$ to a weak power-law divergence $taupropto N^{alpha}$ with $alphaapprox0.2$ for the particular case of the 2D 10-state Potts model.
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Previously, we have presented a methodology to extend canonical Monte Carlo methods inspired on a suitable extension of the canonical fluctuation relation $C=beta^{2}<delta E^{2}>$ compatible with negative heat capacities $C<0$. Now, we improve this methodology by introducing a better treatment of finite size effects affecting the precision of a direct determination of the microcanonical caloric curve $beta (E) =partial S(E) /partial E$, as well as a better implementation of MC schemes. We shall show that despite the modifications considered, the extended canonical MC methods possibility an impressive overcome of the so-called textit{super-critical slowing down} observed close to the region of a temperature driven first-order phase transition. In this case, the dependence of the decorrelation time $tau$ with the system size $N$ is reduced from an exponential growth to a weak power-law behavior $tau(N)propto N^{alpha}$, which is shown in the particular case of the 2D seven-state Potts model where the exponent $alpha=0.14-0.18$.
We propose the clock Monte Carlo technique for sampling each successive chain step in constant time. It is built on a recently proposed factorized transition filter and its core features include its O(1) computational complexity and its generality. We elaborate how it leads to the clock factorized Metropolis (clock FMet) method, and discuss its application in other update schemes. By grouping interaction terms into boxes of tunable sizes, we further formulate a variant of the clock FMet algorithm, with the limiting case of a single box reducing to the standard Metropolis method. A theoretical analysis shows that an overall acceleration of ${rm O}(N^kappa)$ ($0 ! leq ! kappa ! leq ! 1$) can be achieved compared to the Metropolis method, where $N$ is the system size and the $kappa$ value depends on the nature of the energy extensivity. As a systematic test, we simulate long-range O$(n)$ spin models in a wide parameter regime: for $n ! = ! 1,2,3$, with disordered algebraically decaying or oscillatory Ruderman-Kittel-Kasuya-Yoshida-type interactions and with and without external fields, and in spatial dimensions from $d ! = ! 1, 2, 3$ to mean-field. The O(1) computational complexity is demonstrated, and the expected acceleration is confirmed. Its flexibility and its independence from the interaction range guarantee that the clock method would find decisive applications in systems with many interaction terms.
Velazquez and Curilef have proposed a methodology to extend Monte Carlo algorithms that are based on canonical ensemble. According to our previous study, their proposal allows us to overcome slow sampling problems in systems that undergo any type of temperature-driven phase transition. After a comprehensive review about ideas and connections of this framework, we discuss the application a re-weighting technique to improve the accuracy of microcanonical calculations, specifically, the well-known multi-histograms method of Ferrenberg and Swendsen. As example of application, we reconsider the study of four-state Potts model on the square lattice $Ltimes L$ with periodic boundary conditions. This analysis allows us to detect the existence of a very small latent heat per site $q_{L}$ during the occurrence of temperature-driven phase transition of this model, whose size dependence seems to follow a power-law $q_{L}(L)propto(1/L)^{z}$ with exponent $zsimeq0$.$26pm0$.$02$. It is discussed the compatibility of these results with the continuous character of temperature-driven phase transition when $Lrightarrow+infty$.
The Widom-Rowlinson model of a fluid mixture is studied using a new cluster algorithm that is a generalization of the invaded cluster algorithm previously applied to Potts models. Our estimate of the critical exponents for the two-component fluid are consistent with the Ising universality class in two and three dimensions. We also present results for the three-component fluid.
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate configuration of the other by `switching one set of lattice vectors for the other, while keeping the displacements with respect to the lattice sites constant. The sampling of the displacement configurations is biased, multicanonically, to favor paths leading to `gateway arrangements for which the Monte Carlo switch to the candidate configuration will be accepted. The configurations of both structures can then be efficiently sampled in a single process, and the difference between their free energies evaluated from their measured probabilities. We explore and exploit the method in the context of extensive studies of systems of hard spheres. We show that the efficiency of the method is controlled by the extent to which the switch conserves correlated microstructure. We also show how, microscopically, the procedure works: the system finds gateway arrangements which fulfill the sampling bias intelligently. We establish, with high precision, the differences between the free energies of the two close packed structures (fcc and hcp) in both the constant density and the constant pressure ensembles.
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