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

摘要: 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 discrete systems, samples configurations according to their inverse density states using Monte Carlo moves; estimate is refined at each simulation step ultimately used calculate thermodynamic properties. an implementation atomic systems based on separation kinetic configurational contributions states. By constructing "uniform" ensemble degrees freedom-in which all potential energies, volumes, numbers particles are equally probable-we establish framework correct acceptance criteria calculation averages in continuum case. To demonstrate generality our approach, we perform sample calculations Lennard-Jones fluid two variants both cases find good agreement with established literature values vapor-liquid coexistence locus.