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Chapter 3 Wang-Landau Monte Carlo simulation of nematic-istotropic phase transition in liquid crystals

simulation of nematic-istotropic phase transition in liquid crystals 3.1 Application of WL algorithm to continuous systems Wang-Landau (WL) algorithm [1] as mentioned in the chapter I was initially proposed for systems with discrete energy spectrum like Ising model, q-state Potts model, etc. It was found to be very efficient in generating density of states (DoS), and hence free energy profiles, accurately for reasonably large sizes of such discrete systems. There were also attempts to apply WL algorithm to continuous systems like simulations of proteins [3–7], fluids represented by Lennard-Jones potential [8–19], polymers [20–24], liquid crystals [25], binary Lennard-Jones glasses [26], solid-liquid equilibria [27], of Heisenberg model [28, 29], and XY model [30]. Most of the above studies suggest that the WL algorithm (in its original form) as applied to continuous systems is not 65