A partition function approximation using elementary symmetric functions

Ramu Anandakrishnan
PloS One 2012, 7 (12): e51352
In statistical mechanics, the canonical partition function [Formula: see text] can be used to compute equilibrium properties of a physical system. Calculating [Formula: see text] however, is in general computationally intractable, since the computation scales exponentially with the number of particles [Formula: see text] in the system. A commonly used method for approximating equilibrium properties, is the Monte Carlo (MC) method. For some problems the MC method converges slowly, requiring a very large number of MC steps. For such problems the computational cost of the Monte Carlo method can be prohibitive. Presented here is a deterministic algorithm - the direct interaction algorithm (DIA) - for approximating the canonical partition function [Formula: see text] in [Formula: see text] operations. The DIA approximates the partition function as a combinatorial sum of products known as elementary symmetric functions (ESFs), which can be computed in [Formula: see text] operations. The DIA was used to compute equilibrium properties for the isotropic 2D Ising model, and the accuracy of the DIA was compared to that of the basic Metropolis Monte Carlo method. Our results show that the DIA may be a practical alternative for some problems where the Monte Carlo method converge slowly, and computational speed is a critical constraint, such as for very large systems or web-based applications.

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