On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble

Details On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble

2002-06-24

arxiv.org/abs/cond-mat/0206461v2

Phys. Rev. E, 66, 056703, 2002

Physics

Condensed Matter

Statistical Mechanics

21 pages, 4 figures

Scientific paper

10.1103/PhysRevE.66.056703

We present a rigorous derivation for off-lattice implementations of the so-called "random-walk" algorithm recently introduced by Wang and Landau [PRL 86, 2050 (2001)]. Originally developed for discrete systems, the algorithm samples configurations according to their inverse density of states using Monte-Carlo moves; the estimate for the density of states is refined at each simulation step and is ultimately used to calculate thermodynamic properties. We present an implementation for atomic systems based on a rigorous separation of kinetic and configurational contributions to the density of states. By constructing a "uniform" ensemble for configurational degrees of freedom--in which all potential energies, volumes, and numbers of particles are equally probable--we establish a framework for the correct implementation of simulation acceptance criteria and calculation of thermodynamic averages in the continuum case. To demonstrate the generality of our approach, we perform sample calculations for the Lennard-Jones fluid using two implementation variants and in both cases find good agreement with established literature values for the vapor-liquid coexistence locus.

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