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physics.chem-ph2024★ 3 cited
Pair Approximating the Action For Molecular Rotations in Path Integral Monte Carlo
Shaeer Moeed, Tobias Serwatka, Pierre-Nicholas Roy
Typical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair Discrete Variabl…
physics.chem-ph2024★ 4 cited
Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: dipolar planar rotor chain
Wenxue Zhang, Muhammad Shaeer Moeed, Andrew Bright +3
In this work, we propose a Path Integral Monte Carlo (PIMC) approach based on discretized continuous degrees of freedom and rejection-free Gibbs sampling. The ground state properti…