Quantum computing of Hückel molecular orbitals of π-electron systems

In order to demonstrate an applicability of quantum computing to fundamental electronic structure problems of molecules, we describe the Hückel Hamiltonian matrix in terms of quantum gates and obtain the orbital energies of fundamental π-electron molecules (C₂H₄, C₃H₄, C₄H₄, C₄H₆, and C₆H₆) using a superconducting-qubit-type quantum computer (ibm_kawasaki) with a post-selection error mitigation method. We show that the orbital energies are obtained with sufficiently high accuracy and small uncertainties and that characteristic features of the electronic structure of the π-electron molecules can be extracted by quantum computing in a straightforward manner.