Sparse-Hamiltonian approach to the time evolution of molecules on quantum computers

Abstract

Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the phase-estimation algorithm. In both cases, the complexity of the problem increases for basis sets where either the Hamiltonian is not sparse, or it is sparse, but many orbitals are required to accurately describe the molecule of interest. In this work, we explore the possibility of mapping the molecular problem onto a sparse Hubbard-like Hamiltonian, which allows a Green's-function-based approach to electronic structure via a hybrid quantum-classical algorithm. We illustrate the time-evolution aspect of this methodology with a simple four-site hydrogen ring.