Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics.

@article{Marsalek2014EfficientCO,
  title={Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics.},
  author={Ondrej Marsalek and Pei-Yang Chen and Romain Dupuis and Magali Benoit and Merlin M{\'e}heut and Zlatko Ba{\vc}i{\'c} and Mark E. Tuckerman},
  journal={Journal of chemical theory and computation},
  year={2014},
  volume={10 4},
  pages={1440-53}
}
The problem of computing free energy differences due to isotopic substitution in chemical systems is discussed. The shift in the equilibrium properties of a system upon isotopic substitution is a purely quantum mechanical effect that can be quantified using the Feynman path integral approach. In this paper, we explore two developments that lead to a highly efficient path integral scheme. First, we employ a mass switching function inspired by the work of Ceriotti and Markland [ J. Chem. Phys… CONTINUE READING
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