Reducing Entanglement With Physically-Inspired Fermion-To-Qubit Mappings

In ab-initio electronic structure simulations, fermion-to-qubit mappings represent the initial encoding step of the fermionic problem into qubits. This work introduces a physically-inspired method for constructing mappings that significantly simplify entanglement requirements when simulating states of interest. The presence of electronic excitations drives the construction of our mappings, reducing correlations for target states in the qubit space. To benchmark our method, we simulate ground states of small molecules and observe an enhanced performance when compared to classical and quantum variational approaches from prior research employing conventional mappings. In particular, on the quantum side, our mappings require a reduced number of entangling layers to achieve accuracy for $LiH$, $H_2$, $(H_2)_2$, the $H_4$ stretching and benzene's {\pi} system using the RY hardware efficient ansatz. In addition, our mappings also provide an enhanced ground state simulation performance in the density matrix renormalization group algorithm for the $N_2$ molecule.