Theoretical study on molecular processes in quantum nanodroplets

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Path integral hybrid Monte Carlo calculations have been performed for doped helium clusters. It was demonstrated that the rotational fluctuation of the dopant shows qualitative change with increasing the size of the cluster, which is associated with the onset of the superfluidity. We also computationally realized the oscillatory behavior in the size dependence of the rotational constant in the medium size range, 20<N<70. On the other hand, a novel quantum simulation method has been developed to calculate the exact ground state of many-body systems. This is called the variational path integral molecular dynamics method. This is a promising method for large-scale quantum simulations.