Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

  title={Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions},
  author={Ryan Babbush and John A. Parkhill and Al{\'a}n Aspuru-Guzik},
  journal={Frontiers in Chemistry},
Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show… 

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Commentary on “Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions”

This comment regards a recently published preprint by R.Babbush, J.A.Parkhill, and A.Aspuru-Guzik, arXiv:1306.4332.



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