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Quantum Chemistry

Quantum Momentum Distribution and Quantum Entanglement in the Deep Tunneling Regime

arXiv

Authors: Yantao Wu, Roberto Car

Year

2019

Paper ID

39986

Status

Preprint

Abstract Read

~2 min

Abstract Words

102

Citations

N/A

Abstract

In this paper, we consider the momentum operator of a quantum particle directed along the displacement of two of its neighbors. 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.

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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.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:1912.05072 [2] arXiv https://arxiv.org/abs/1912.05072 [3] Publisher https://arxiv.org/abs/1912.05072

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