Publications [#326081] of Jianfeng Lu

Papers Published

  1. Lu, J; Zhou, Z, Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems., The Journal of Chemical Physics, vol. 146 no. 15 (April, 2017), pp. 154110
    (last updated on 2018/09/24)

    Abstract:
    In this work, a novel ring polymer representation for a multi-level quantum system is proposed for thermal average calculations. The proposed representation keeps the discreteness of the electronic states: besides position and momentum, each bead in the ring polymer is also characterized by a surface index indicating the electronic energy surface. A path integral molecular dynamics with surface hopping (PIMD-SH) dynamics is also developed to sample the equilibrium distribution of the ring polymer configurational space. The PIMD-SH sampling method is validated theoretically and by numerical examples.