Hückel Molecular Orbital Theory on a Quantum Computer: A Scalable System-Agnostic Variational Implementation with Compact Encoding

Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra

Hückel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated π-electronic systems. A scalable system-agnostic execution of HM…