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

Extended two-level quantum dissipative system from bosonization of the elliptic spin-1/2 Kondo model

We study the elliptic spin-1/2 Kondo model (spin-1/2 fermions in one dimension with fully anisotropic contact interactions with a magnetic impurity) in the light of mappings to bosonic systems using the fermion-boson correspondence and associated unitary transformations. We show that for fixed fermion number, the bosonic system describes a two-level quantum dissipative system with two noninteracting copies of infinitely-degenerate upper and lower levels. In addition to the standard tunnelling transitions, and the transitions driven by the dissipative coupling, there are also bath-mediated transitions between the upper and lower states which simultaneously effect shifts in the horizontal degeneracy label. We speculate that these systems could provide new examples of continuous time quantum random walks, which are exactly solvable.Comment: 7 pages, 1 figur

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

Exact enumeration of Hamiltonian circuits, walks, and chains in two and three dimensions

We present an algorithm for enumerating exactly the number of Hamiltonian chains on regular lattices in low dimensions. By definition, these are sets of k disjoint paths whose union visits each lattice vertex exactly once. The well-known Hamiltonian circuits and walks appear as the special cases k=0 and k=1 respectively. In two dimensions, we enumerate chains on L x L square lattices up to L=12, walks up to L=17, and circuits up to L=20. Some results for three dimensions are also given. Using our data we extract several quantities of physical interest

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

Topological defects in lattice models and affine Temperley-Lieb algebra

This paper is the first in a series where we attempt to define defects in critical lattice models that give rise to conformal field theory topological defects in the continuum limit. We focus mostly on models based on the Temperley-Lieb algebra, with future applications to restricted solid-on-solid (also called anyonic chains) models, as well as non-unitary models like percolation or self-avoiding walks. Our approach is essentially algebraic and focusses on the defects from two points of view: the "crossed channel" where the defect is seen as an operator acting on the Hilbert space of the models, and the "direct channel" where it corresponds to a modification of the basic Hamiltonian with some sort of impurity. Algebraic characterizations and constructions are proposed in both points of view. In the crossed channel, this leads us to new results about the center of the affine Temperley-Lieb algebra; in particular we find there a special subalgebra with non-negative integer structure constants that are interpreted as fusion rules of defects. In the direct channel, meanwhile, this leads to the introduction of fusion products and fusion quotients, with interesting mathematical properties that allow to describe representations content of the lattice model with a defect, and to describe its spectrum.Comment: 41

A tree-decomposed transfer matrix for computing exact Potts model partition functions for arbitrary graphs, with applications to planar graph colourings

Combining tree decomposition and transfer matrix techniques provides a very general algorithm for computing exact partition functions of statistical models defined on arbitrary graphs. The algorithm is particularly efficient in the case of planar graphs. We illustrate it by computing the Potts model partition functions and chromatic polynomials (the number of proper vertex colourings using Q colours) for large samples of random planar graphs with up to N=100 vertices. In the latter case, our algorithm yields a sub-exponential average running time of ~ exp(1.516 sqrt(N)), a substantial improvement over the exponential running time ~ exp(0.245 N) provided by the hitherto best known algorithm. We study the statistics of chromatic roots of random planar graphs in some detail, comparing the findings with results for finite pieces of a regular lattice.Comment: 5 pages, 3 figures. Version 2 has been substantially expanded. Version 3 shows that the worst-case running time is sub-exponential in the number of vertice

Dynamic rotor mode in antiferromagnetic nanoparticles

We present experimental, numerical, and theoretical evidence for a new mode of antiferromagnetic dynamics in nanoparticles. Elastic neutron scattering experiments on 8 nm particles of hematite display a loss of diffraction intensity with temperature, the intensity vanishing around 150 K. However, the signal from inelastic neutron scattering remains above that temperature, indicating a magnetic system in constant motion. In addition, the precession frequency of the inelastic magnetic signal shows an increase above 100 K. Numerical Langevin simulations of spin dynamics reproduce all measured neutron data and reveal that thermally activated spin canting gives rise to a new type of coherent magnetic precession mode. This "rotor" mode can be seen as a high-temperature version of superparamagnetism and is driven by exchange interactions between the two magnetic sublattices. The frequency of the rotor mode behaves in fair agreement with a simple analytical model, based on a high temperature approximation of the generally accepted Hamiltonian of the system. The extracted model parameters, as the magnetic interaction and the axial anisotropy, are in excellent agreement with results from Mossbauer spectroscopy