Generalization of the Wang-Landau method for off-lattice simulations

Research output: Contribution to journalArticlepeer-review

191 Scopus citations

Abstract

We present a rigorous derivation for off-lattice implementations of the so-called “random-walk” algorithm recently introduced by Wang and Landau [Phys. Rev. Lett. 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.

Original languageEnglish (US)
Number of pages1
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume66
Issue number5
DOIs
StatePublished - Nov 22 2002

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Generalization of the Wang-Landau method for off-lattice simulations'. Together they form a unique fingerprint.

Cite this