• Corpus ID: 230433801

On the quantum mechanical potential of mean force. I. A path integral perspective

@inproceedings{Iouchtchenko2021OnTQ,
  title={On the quantum mechanical potential of mean force. I. A path integral perspective},
  author={Dmitri Iouchtchenko and Kevin P. Bishop and Pierre-Nicholas Roy},
  year={2021}
}
We derive two path integral Monte Carlo estimators for the derivative of the potential of mean force (PMF), which may be numerically integrated to yield the PMF. For the first estimator, we perform the differentiation on the exact path integral, and for the second, we perform the differentiation on the path integral after discretization. These estimators are successfully validated against reference results for the harmonic oscillator and Lennard-Jones dimer systems using constrained path… 

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