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

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