Variational path integral molecular dynamics and hybrid Monte Carlo algorithms using a fourth order propagator with applications to molecular systems.

@article{Kamibayashi2016VariationalPI,
  title={Variational path integral molecular dynamics and hybrid Monte Carlo algorithms using a fourth order propagator with applications to molecular systems.},
  author={Yuki Kamibayashi and Shinichi Miura},
  journal={The Journal of chemical physics},
  year={2016},
  volume={145 7},
  pages={
          074114
        }
}
In the present study, variational path integral molecular dynamics and associated hybrid Monte Carlo (HMC) methods have been developed on the basis of a fourth order approximation of a density operator. To reveal various parameter dependence of physical quantities, we analytically solve one dimensional harmonic oscillators by the variational path integral; as a byproduct, we obtain the analytical expression of the discretized density matrix using the fourth order approximation for the… CONTINUE READING

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