Construction of Superposition States of Energy Eigenstates via Classically Emulated Digital Quantum Simulation: The Hydrogen Molecule as an Example

Abstract

We construct superposition states of energy eigenstates of the hydrogen molecule using classically emulated digital quantum simulation. We generate the ground state and excited states of the system via the twirling operation method, and construct superposition states of the ground state and an excited state of the system by applying a controlled excitation unitary transformation on the ground state with one ancillary qubit as the control. To verify the correctness of the resulting superposition state, we calculate matrix elements of several physical observables.