# 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 } }

- Published in The Journal of chemical physics 2016
DOI:10.1063/1.4961149

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