2024/04/11 by Mauro Cainelli, Cainelli, Mauro, Reo Baba +3 · 1 citation
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.2404.07512
openalex publication_date 2024/04/11 · openalex created_date 2024/04/13 · openalex updated_date 2026/07/28
We evaluate the accuracy of the quantum inverse (Q-Inv) algorithm in which the multiplication of H-k to the reference wavefunction is replaced by the Fourier Transformed multiplication of e^-iλH, as a function of the integration parameters (λ) and the power k for various systems, including H2, LiH, BeH2 and the notorious H4 molecule at single point. 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 H-1 inverse (I-Iter) and the exact inverse by lower-upper decomposition (LU). 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 of 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 can not 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.