Math @ Duke

Publications [#332860] of Jianfeng Lu
Papers Published
 Lu, J; Zhou, Z, Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping.,
The Journal of Chemical Physics, vol. 148 no. 6
(February, 2018),
pp. 064110 [doi]
(last updated on 2018/08/20)
Abstract: To accelerate the thermal equilibrium sampling of multilevel quantum systems, the infinite swapping limit of a recently proposed multilevel ring polymer representation is investigated. In the infinite swapping limit, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer and thus connects the surface hopping approach to the meanfield pathintegral molecular dynamics. A multiscale integrator for the infinite swapping limit is also proposed to enable efficient sampling based on the limiting dynamics. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of pathintegral molecular dynamics with surface hopping.


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