Quantum computing of Huckel molecular orbitals of pi-electron systems

摘要

In order to demonstrate an applicability of quantum computing to fundamental electronic structure problems of molecules, we describe the Huckel Hamiltonian matrix in terms of quantum gates and obtain the orbital energies of fundamental pi-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 pi-electron molecules can be extracted by quantum computing in a straightforward manner. Published under an exclusive license by AIP Publishing