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We show that systematic full configuration-interaction (FCI) calculationsenable prediction of the energy spectra and the intrinsic spatial and spinstructures of the many-body wave functions as a function of the detuningparameter for the case of three-electron hybrid qubits based on GaAs asymmetricdouble quantum dots. Specifically, in comparison with the case of weakinteractions and treating the entire three-electron double-dot hybrid qubit asan integral unit, it is shown that the predicted spectroscopic patterns,originating from strong electron correlations, manifest the formation of Wignermolecules (WMs). Signatures of WM formation include: (1) a strong suppressionof the energy gaps relative to the non-interacting-electrons modeling, and (2)the appearance of a pair of avoided crossings arising between states associatedwith two-electron occupancies in the left and right wells. The Wigner moleculeis a physical entity associated with electron localization within each well andit cannot be captured by the previously employed independent-particle ortwo-site-Hubbard theoretical modeling of the hybrid qubits. The emergence ofstrong WMs is investigated in depth through the concerted use of FCI-adapteddiagnostic tools like charge and spin densities, as well as conditionalprobability distributions. Furthermore, the energy spectrum as a function ofthe strength of the Coulomb repulsion (at constant detuning) is calculated inorder to complement the thorough analysis of the factors contributing to WMemergence. We report remarkable agreement with recent experimentalmeasurements. The present FCI methodology for multi-well quantum dots can bestraightforwardly extended to treat valleytronic two-band Si/SiGe hybridqubits, where the central role of the WMs was confirmed recently.

Molecular formations and spectra due to electron correlations in three-electron hybrid double-well qubits