Otro
A new algorithm for Reverse Monte Carlo simulations
Registro en:
Journal of Chemical Physics. Woodbury: Amer Inst Physics, v. 109, n. 7, p. 2624-2629, 1998.
0021-9606
10.1063/1.476861
WOS:000075271100007
WOS000075271100007.pdf
Autor
da Silva, FLB
Svensson, B.
Akesson, T.
Jonsson, B.
Resumen
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.