Abstract
A new Monte Carlo sampling scheme which estimates the shape of an energy hypersurface as a covariance tensor to generate variable Monte Carlo steps, is developed. The feasibility of this method is tested on 256 Lennard-Jones particles at T*=0.719, ρ*=0.85, and 216 TIP4P water molecules at T=298 K and the results are compared with those of other methods. It is found that the Lennard-Jones solid is successfully melted to liquid by the new method while it is failed by the Metropolis algorithm and the radial distribution functions correspond well to those of other established methods. The result shows that the new method has very improved features in several respects. First, the convergence property to reach the equilibrium state is better than that of other methods. Secondly, the equilibrium distribution of ensembles are not biased.
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