Numerical Investigation of the Quantum Inverse Algorithm on Small Molecules

We evaluate the accuracy of the quantum inverse (Q-Inv) algorithm, in which the multiplication of Ĥ^–k to the reference wave function is replaced by the Fourier transformed multiplication of e^–iλĤ, as a function of the integration parameters and the iteration power k for various systems, including H₂, LiH, BeH₂ and the notorious H₄ molecule at square geometry. We further consider the possibility of employing the Gaussian-quadrature rule as an alternate integration method and compared it to the results employing trapezoidal integration. The Q-Inv algorithm is compared to the inverse iteration method using the Ĥ^–1 inverse (I-Iter) and the exact inverse by lower-upper decomposition. Energy values are evaluated as the expectation values of the Hamiltonian. Results suggest that the Q-Inv method provides lower energy results than the I-Iter method up to a certain k, after which the energy increases due to errors in the numerical integration that are dependent on the integration interval. A combined Gaussian-quadrature and trapezoidal integration method proved to be more effective at reaching convergence while decreasing the number of operations. For systems like H₄, in which the Q-Inv cannot reach the expected error threshold, we propose a combination of Q-Inv and I-Iter methods to further decrease the error with k at lower computational cost. Finally, we summarize the recommended procedure when treating unknown systems.