The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
Vincent Graves, Christoph Sünderhauf, Nick S. Blunt, Róbert Izsák, Milán Szöri · ACS Physical Chemistry Au · 2025
In this educational paper, we will discuss calculations on the hydrogen molecule on both classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate potential energy curves at the Hartree-Fock level and to correct them by obtaining the exact results for all states in the minimal basis. Some aspects of spin-symmetry will also be discussed. In the case of quantum computing, we will start out from the second-quantized Hamiltonian and qubit mappings. We then provide circuits for quantum phase estimation using two different algorithms: Trotterization and qubitization. Finally, the significance of quantum error correction will be briefly discussed.