Wang–Landau approach to the simulation of water clusters

ABSTRACT

The Wang–Landau Monte Carlo method [Wang FG, Landau DP. Efficient, multiple-range random walk algorithm to calculate the density of states. Phys Rev Lett. 2001;86:2050-2053; Determining the density of states for classical statistical models: a random walk algorithm to produce a flat histogram. Phys Rev E. 2001;64:056101] has been established as an effective computational approach for studying complex systems. In this paper, we review the properties of 6 popular empirical water potentials, including a recently proposed explicit 3-body potential, obtained by applying the Wang–Landau method to the simulation of water clusters. Comparing to numerous classical and first principle calculations, we show that several classical water models can provide a consistent description of the structural and thermodynamical properties of water clusters partially in agreement of ab initio results, although they were designed to reproduce macroscopic properties of water at ambient conditions.

KEYWORDS:

• Wang–Landau method
• water cluster
• ground state structure
• phase transition

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This research used resources of Oak Ridge National Laboratory's Compute and Data Environment for Science (CADES) and the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC05-00OR22725.