A new algorithm for Reverse Monte Carlo simulations
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Data
1998-08-15
Autores
da Silva, FLB
Svensson, B.
Akesson, T.
Jonsson, B.
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American Institute of Physics (AIP)
Resumo
We present a new algorithm for Reverse Monte Carlo (RMC) simulations of liquids. During the simulations, we calculate energy, excess chemical potentials, bond-angle distributions and three-body correlations. This allows us to test the quality and physical meaning of RMC-generated results and its limitations. It also indicates the possibility to explore orientational correlations from simple scattering experiments. The new technique has been applied to bulk hard-sphere and Lennard-Jones systems and compared to standard Metropolis Monte Carlo results. (C) 1998 American Institute of Physics.
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Journal of Chemical Physics. Woodbury: Amer Inst Physics, v. 109, n. 7, p. 2624-2629, 1998.