33 citations · 179 across the 44 of their papers we have counts for
4 papers · 1 filter
Continuum limit and preconditioned Langevin sampling of the path integral molecular dynamics
Jianfeng Lu, Yulong Lu, Zhennan Zhou
We investigate the continuum limit that the number of beads goes to infinity in the ring polymer representation of thermal averages. Studying the continuum limit of the trajectory…
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…
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…
Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics
Jianfeng Lu, Zhennan Zhou
In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiab…