BQ-Chem: A Quantum Software Program for Chemistry Simulation Based on the Full Quantum Eigensolver Algorithm

Figure 6

Schematic diagram for the process of solving the ground state energy of a molecule. The molecular Hamiltonian is obtained through quantum chemistry software, such as OpenFermion. And then, the ground state energy of the Hamiltonian is calculated through the FQE. By changing the interatomic distances or angles between chemical bonds of a molecule, the method can calculate the most stable structure of the molecule and its corresponding potential energy surface.