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Quantum Simulation Quantum Chemistry

Molecular electric dipole moments: from light to heavy molecules using a relativistic VQE algorithm

arXiv

Authors: K. R. Swain, V. S. Prasannaa, Kenji Sugisaki, B. P. Das

Year

2022

Paper ID

57401

Status

Preprint

Abstract Read

~2 min

Abstract Words

105

Citations

N/A

Abstract

The quantum-classical hybrid Variational Quantum Eigensolver (VQE) algorithm is recognized to be the most suitable approach to obtain ground state energies of quantum many-body systems in the noisy intermediate scale quantum era. In this work, we extend the VQE algorithm to the relativistic regime and carry out quantum simulations to obtain ground state energies as well as molecular permanent electric dipole moments of single-valence diatomic molecules, beginning with the light BeH molecule and all the way to the heavy radioactive RaH molecule. We study the correlation trends in these systems as well as assess the precision in our results within our active space of 12 qubits.

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This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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The quantum-classical hybrid Variational Quantum Eigensolver (VQE) algorithm is recognized to be the most suitable approach to obtain ground state energies of quantum many-body...

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2211.06907 [2] arXiv https://arxiv.org/abs/2211.06907 [3] Publisher https://arxiv.org/abs/2211.06907

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