On the convergence of parallel tempering Monte Carlo simulations of LJ38.

@article{Liu2005OnTC,
  title={On the convergence of parallel tempering Monte Carlo simulations of LJ38.},
  author={Hanbin Liu and Kenneth D. Jordan},
  journal={The journal of physical chemistry. A},
  year={2005},
  volume={109 23},
  pages={5203-7}
}
The convergence of parallel tempering Monte Carlo simulations of the 38-atom Lennard-Jones cluster starting from the Oh global minimum and from the C(5v) second-lowest-energy minimum is investigated. It is found that achieving convergence is appreciably more difficult, particularly at temperatures in the vicinity of the Oh --> C(5v) transformation when starting from the C(5v) structure. A strategy combining the Tsallis generalized ensemble and the parallel tempering algorithm is implemented and… CONTINUE READING