Quantum correction to the pair distribution function
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V A Levashov1, S J L Billinge, M F Thorpe
1Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996, USA.
Abstract:
We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules using Monte Carlo or Molecular Dynamics simulations. We establish the basis for this approximation using a diatomic molecule described by a Morse potential. The correction should significantly improve the agreement between modeled and experimental data, and facilitate conclusions about inter- and intra-molecular motion and flexibility. We describe a similar approach to obtain the energy and the specific heat.
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