Relation between fermionic and qubit mean fields in the electronic structure problem.

Abstract

For quantum computing applications, the electronic Hamiltonian for the electronic structure problem needs to be unitarily transformed into a qubit form. We found that mean-field procedures on the original electronic Hamiltonian and on its transformed qubit counterpart can give different results. We establish conditions of when fermionic and qubit mean fields provide the same or different energies. In cases when the fermionic mean-field (Hartree-Fock) approach provides an accurate description (electronic correlation effects are small), the choice of molecular orbitals for the electron Hamiltonian representation becomes the determining factor in whether the qubit mean-field energy will be equal to or higher than that of the fermionic counterpart. In strongly correlated cases, the qubit mean-field approach has a higher chance to undergo symmetry breaking and lower its energy below the fermionic counterpart.