No Arabic abstract
The spherical $p$-spin is a fundamental model for glassy physics, thanks to its analytic solution achievable via the replica method. Unfortunately the replica method has some drawbacks: it is very hard to apply to diluted models and the assumptions beyond it are not immediately clear. Both drawbacks can be overcome by the use of the cavity method, which, however, needs to be applied with care to spherical models. Here we show how to write the cavity equations for spherical $p$-spin models on complete graphs, both in the Replica Symmetric (RS) ansatz (corresponding to Belief Propagation) and in the 1-step Replica Symmetry Breaking (1RSB) ansatz (corresponding to Survey Propagation). The cavity equations can be solved by a Gaussian (RS) and multivariate Gaussian (1RSB) ansatz for the distribution of the cavity fields. We compute the free energy in both ansatzes and check that the results are identical to the replica computation, predicting a phase transition to a 1RSB phase at low temperatures. The advantages of solving the model with the cavity method are many. The physical meaning of any ansatz for the cavity marginals is very clear. The cavity method works directly with the distribution of local quantities, which allows to generalize the method to dilute graphs. What we are presenting here is the first step towards the solution of the diluted version of the spherical $p$-spin model, which is a fundamental model in the theory of random lasers and interesting $per~se$ as an easier-to-simulate version of the classical fully-connected $p$-spin model.
We propose a new method for molecular dynamics and Monte Carlo simulations, which is referred to as the replica-permutation method (RPM), to realize more efficient sampling than the replica-exchange method (REM).In RPM not only exchanges between two replicas but also permutations among more than two replicas are performed. Furthermore, instead of the Metropolis algorithm, the Suwa-Todo algorithm is employed for replica-permutation trials to minimize its rejection ratio. We applied RPM to particles in a double-well potential energy, Met-enkephalin in vacuum, and a C-peptide analog of ribonuclease A in explicit water. For a comparison purposes, replica-exchange molecular dynamics simulations were also performed. As a result, RPM sampled not only the temperature space but also the conformational space more efficiently than REM for all systems. From our simulations of C-peptide, we obtained the alpha-helix structure with salt-bridges between Gly2 and Arg10 which is known in experiments. Calculating its free-energy landscape, the folding pathway was revealed from an extended structure to the alpha-helix structure with the salt-bridges. We found that the folding pathway consists of the two steps: The first step is the salt-bridge formation step, and the second step is the alpha-helix formation step.
We use large deviation theory to obtain the free energy of the XY model on a fully connected graph on each site of which there is a randomly oriented field of magnitude $h$. The phase diagram is obtained for two symmetric distributions of the random orientations: (a) a uniform distribution and (b) a distribution with cubic symmetry. In both cases, the ordered state reflects the symmetry of the underlying disorder distribution. The phase boundary has a multicritical point which separates a locus of continuous transitions (for small values of $h$) from a locus of first order transitions (for large $h$). The free energy is a function of a single variable in case (a) and a function of two variables in case (b), leading to different characters of the multicritical points in the two cases.
A review of the replica symmetric solution of the classical and quantum, infinite-range, Sherrington-Kirkpatrick spin glass is presented.
The cavity method is a well established technique for solving classical spin models on sparse random graphs (mean-field models with finite connectivity). Laumann et al. [arXiv:0706.4391] proposed recently an extension of this method to quantum spin-1/2 models in a transverse field, using a discretized Suzuki-Trotter imaginary time formalism. Here we show how to take analytically the continuous imaginary time limit. Our main technical contribution is an explicit procedure to generate the spin trajectories in a path integral representation of the imaginary time dynamics. As a side result we also show how this procedure can be used in simple heat-bath like Monte Carlo simulations of generic quantum spin models. The replica symmetric continuous time quantum cavity method is formulated for a wide class of models, and applied as a simple example on the Bethe lattice ferromagnet in a transverse field. The results of the methods are confronted with various approximation schemes in this particular case. On this system we performed quantum Monte Carlo simulations that confirm the exactness of the cavity method in the thermodynamic limit.
Although the fully connected Ising model does not have a length scale, we show that its critical exponents can be found using finite size scaling with the scaling variable equal to N, the number of spins. We find that at the critical temperature of the infinite system the mean value and the most probable value of the magnetization scale differently with N, and the probability distribution of the magnetization is not a Gaussian, even for large N. Similar results inconsistent with the usual understanding of mean-field theory are found at the spinodal. We relate these results to the breakdown of hyperscaling and show how hyperscaling can be restored by increasing N while holding the Ginzburg parameter rather than the temperature fixed.