Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz

Understand

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.