Nobu C. Shirai

Multicanonical simulation of the Domb-Joyce model and the Gō model: new enumeration methods for self-avoiding walks

We develop statistical enumeration methods for self-avoiding walks using a powerful sampling technique called the multicanonical Monte Carlo method. Using these methods, we estimate the numbers of the two dimensional N-step self-avoiding walks up to N = 256 with statistical errors. The developed methods are based on statistical mechanical models of paths which include self-avoiding walks. The criterion for selecting a suitable model for enumerating self-avoiding walks is whether or not the configuration space of the model includes a set for which the number of the elements can be exactly counted. We call this set a scale fixing set. We selected the following two models which satisfy the criterion: the Gō model for lattice proteins and the Domb-Joyce model for generalized random walks. There is a contrast between these two models in the structures of the configuration space. The configuration space of the Gō model is defined as the universal set of self-avoiding walks, and the set of the ground state conformation provides a scale fixing set. On the other hand, the configuration space of the Domb-Joyce model is defined as the universal set of random walks which can be used as a scale fixing set, and the set of the ground state conformation is the same as the universal set of self-avoiding walks. From the perspective of enumeration performance, we conclude that the Domb-Joyce model is the better of the two. The reason for the performance difference is partly explained by the existence of the first-order phase transition of the Gō model.

How to Estimate the Number of Self-Avoiding Walks over 10100? Use Random Walks

Counting the number of N-step self-avoiding walks (SAWs) on a lattice is one of the most difficult problems of enumerative combinatorics. Once we give up calculating the exact number of them, however, we have a chance to apply powerful computational methods of statistical mechanics to this problem. In this paper, we develop a statistical enumeration method for SAWs using the multicanonical Monte Carlo method. A key part of this method is to expand the configuration space of SAWs to random walks, the exact number of which is known. Using this method, we estimate a number of N-step SAWs on a square lattice, c_N, up to N=256. The value of c_256 is 5.6(1)*10^108 (the number in the parentheses is the statistical error of the last digit) and this is larger than one googol (10^100).