Quantum computing of Hückel molecular orbitals of linear polyenes
Yoshinori Ato, Yutaka Tachikawa, Ryuhei Yoshida, Erik Lötstedt, Kaoru Yamanouchi · Chemical Physics Letters · 2025
Using a superconducting-qubit-type quantum computer, ibm_kawasaki , we calculate the energies of molecular orbitals of linear polyenes, C n H n +2 ( n = 2–20) by the Hückel molecular orbital (MO) method. After error mitigation by post-selection and elimination of spurious qubit-states, we find that the MO energies can be evaluated with reasonably high accuracy as long as n ≤ 6. A simple error model is introduced to explain the behavior of the error in the MO energies as a function of n .