Unbiased sampling of globular lattice proteins in three dimensions

We present a Monte Carlo method that allows efficient and unbiased sampling of Hamiltonian walks on a cubic lattice. Such walks are self-avoiding and visit each lattice site exactly once. They are often used as simple models of globular proteins, upon adding suitable local interactions. Our algorithm can easily be equipped with such interactions, but we study here mainly the flexible homopolymer case where each conformation is generated with uniform probability. We argue that the algorithm is ergodic and has dynamical exponent z=0. We then use it to study polymers of size up to 64^3 = 262144 monomers. Results are presented for the effective interaction between end points, and the interaction with the boundaries of the system

Role of conformational entropy in force-induced bio-polymer unfolding

A statistical mechanical description of flexible and semi-flexible polymer chains in a poor solvent is developed in the constant force and constant distance ensembles. We predict the existence of many intermediate states at low temperatures stabilized by the force. A unified response to pulling and compressing forces has been obtained in the constant distance ensemble. We show the signature of a cross-over length which increases linearly with the chain length. Below this cross-over length, the critical force of unfolding decreases with temperature, while above, it increases with temperature. For stiff chains, we report for the first time "saw-tooth" like behavior in the force-extension curves which has been seen earlier in the case of protein unfolding.Comment: 4 pages, 5 figures, ReVTeX4 style. Accepted in Phys. Rev. Let

Exact overlaps in the Kondo problem

It is well known that the ground states of a Fermi liquid with and without a single Kondo impurity have an overlap which decays as a power law of the system size, expressing the Anderson orthogonality catastrophe. Ground states with two different values of the Kondo couplings have, however, a finite overlap in the thermodynamic limit. This overlap, which plays an important role in quantum quenches for impurity systems, is a universal function of the ratio of the corresponding Kondo temperatures, which is not accessible using perturbation theory nor the Bethe ansatz. Using a strategy based on the integrable structure of the corresponding quantum field theory, we propose an exact formula for this overlap, which we check against extensive density matrix renormalization group calculations.Comment: 4.5+7 pages. 3 figure

Critical interfaces in the random-bond Potts model

We study geometrical properties of interfaces in the random-temperature q-states Potts model as an example of a conformal field theory weakly perturbed by quenched disorder. Using conformal perturbation theory in q-2 we compute the fractal dimension of Fortuin Kasteleyn domain walls. We also compute it numerically both via the Wolff cluster algorithm for q=3 and via transfer-matrix evaluations. We obtain numerical results for the fractal dimension of spin cluster interfaces for q=3. These are found numerically consistent with the duality kappa(spin) * kappa(FK)= 16 as expressed in putative SLE parameters.Comment: 4 page

Exact overlaps in the Kondo problem

It is well known that the ground states of a Fermi liquid with and without a single Kondo impurity have an overlap which decays as a power law of the system size, expressing the Anderson orthogonality catastrophe. Ground states with two different values of the Kondo couplings have, however, a finite overlap in the thermodynamic limit. This overlap, which plays an important role in quantum quenches for impurity systems, is a universal function of the ratio of the corresponding Kondo temperatures, which is not accessible using perturbation theory nor the Bethe ansatz. Using a strategy based on the integrable structure of the corresponding quantum field theory, we propose an exact formula for this overlap, which we check against extensive density matrix renormalization group calculations.Comment: 4.5+7 pages. 3 figure

On the universality of compact polymers

Fully packed loop models on the square and the honeycomb lattice constitute new classes of critical behaviour, distinct from those of the low-temperature O(n) model. A simple symmetry argument suggests that such compact phases are only possible when the underlying lattice is bipartite. Motivated by the hope of identifying further compact universality classes we therefore study the fully packed loop model on the square-octagon lattice. Surprisingly, this model is only critical for loop weights n < 1.88, and its scaling limit coincides with the dense phase of the O(n) model. For n=2 it is exactly equivalent to the selfdual 9-state Potts model. These analytical predictions are confirmed by numerical transfer matrix results. Our conclusions extend to a large class of bipartite decorated lattices.Comment: 13 pages including 4 figure

Unconventional continuous phase transition in a three dimensional dimer model

Phase transitions occupy a central role in physics, due both to their experimental ubiquity and their fundamental conceptual importance. The explanation of universality at phase transitions was the great success of the theory formulated by Ginzburg and Landau, and extended through the renormalization group by Wilson. However, recent theoretical suggestions have challenged this point of view in certain situations. In this Letter we report the first large-scale simulations of a three-dimensional model proposed to be a candidate for requiring a description beyond the Landau-Ginzburg-Wilson framework: we study the phase transition from the dimer crystal to the Coulomb phase in the cubic dimer model. Our numerical results strongly indicate that the transition is continuous and are compatible with a tricritical universality class, at variance with previous proposals.Comment: 4 pages, 3 figures; v2: minor changes, published versio

Critical properties of joint spin and Fortuin-Kasteleyn observables in the two-dimensional Potts model

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 boundary versions of the problem. In particular, we find that the set of points where an FK cluster touches the hull of its surrounding spin cluster has fractal dimension d_{2,1} = 2 - 2 h_{2,1}. If one constrains this set to points where the neighbouring spin cluster extends to infinity, we show that the dimension becomes d_{1,3} = 2 - 2 h_{1,3}. Our results are supported by extensive transfer matrix and Monte Carlo computations.Comment: 15 pages, 3 figures, 2 table