47 citations · 205 across the 29 of their papers we have counts for
Showing 2017 · physics.chem-phShow all
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physics.chem-ph2017
Methodological and computational aspects of parallel tempering methods in the infinite swapping limit
Jianfeng Lu, Eric Vanden-Eijnden
A variant of the parallel tempering method is proposed in terms of a stochastic switching process for the coupled dynamics of replica configuration and temperature permutation. Thi…
physics.chem-ph2017
Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping
Jianfeng Lu, Zhennan Zhou
To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investi…
physics.chem-ph2017
Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems
Jianfeng Lu, Zhennan Zhou
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of t…