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math.NA2024
A second order Langevin sampler preserving positive volume for isothermal isobaric ensemble
Lei Li, Yuzhou Peng
We propose in this work a second-order Langevin sampler for the isothermal-isobaric ensemble (the NPT ensemble), preserving a positive volume for the simulation box. We first deriv…
math.NA2021★ 1 cited
A splitting Hamiltonian Monte Carlo method for efficient sampling
Lei Li, Lin Liu, Yuzhou Peng
We propose a splitting Hamiltonian Monte Carlo (SHMC) algorithm, which can be computationally efficient when combined with the random mini-batch strategy. By splitting the potentia…