Authors
Jonathan Romero, Ryan Babbush, Jarrod R McClean, Cornelius Hempel, Peter J Love, Alán Aspuru-Guzik
Publication date
2018/10/19
Journal
Quantum Science and Technology
Volume
4
Issue
1
Pages
014008
Publisher
IOP Publishing
Description
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems. In this paper, we study the application of VQE to the simulation of molecular energies using the unitary coupled cluster (UCC) ansatz. We introduce new strategies to reduce the circuit depth for the implementation of UCC and improve the optimization of the wavefunction based on efficient classical approximations of the cluster amplitudes. Additionally, we propose an analytical method to compute the energy gradient that reduces the sampling cost for gradient estimation by several orders of magnitude compared to numerical gradients. We illustrate our methodology with numerical simulations for a system of four hydrogen atoms that exhibit strong correlation and show that the …
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