Title: Quantum momentum distribution and quantum entanglement in the deep tunneling regime

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/1.5133053 · OSTI ID:1860503
ORCiD logo [1];  [2]
  1. Princeton Univ., NJ (United States); Princeton University
  2. Princeton Univ., NJ (United States)
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In this paper, we consider the momentum operator of a quantum particle directed along the displacement of two of its neighbors. Here, a modified open-path path integral molecular dynamics is presented to sample the distribution of this directional momentum distribution, where we derive and use a new estimator for this distribution. Variationally enhanced sampling is used to obtain this distribution for an example molecule, malonaldehyde, in the very low temperature regime where deep tunneling happens. We find no secondary feature in the directional momentum distribution and that its absence is due to quantum entanglement through a further study of the reduced density matrix.

Research Organization:
Princeton Univ., NJ (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0017865
OSTI ID:
1860503
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 2 Vol. 152; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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