Variational quantum algorithms for discovering Hamiltonian spectra

TL;DR

This paper presents a low-depth variational quantum algorithm for efficiently calculating excited states of Hamiltonians, suitable for near-term quantum computers, with applications in chemistry and optimization.

Contribution

It introduces a novel variational method combining swap tests and imaginary time evolution to find excited states, advancing quantum algorithms for practical, near-term devices.

Findings

Successfully tested on 3SAT problems with up to 18 qubits

Applied to electronic structure of Lithium Hydride molecule

Demonstrated low-depth circuits suitable for near-term hardware

Abstract

Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state energy of molecules on near-term quantum computers. However, calculating excited state energies has attracted comparatively less attention, and it is currently unclear what the optimal method is. We introduce a low depth, variational quantum algorithm to sequentially calculate the excited states of general Hamiltonians. Incorporating a recently proposed technique, we employ the low depth swap test to energetically penalise the ground state, and transform excited states into ground states of modified Hamiltonians. We use variational imaginary time evolution as a subroutine, which deterministically propagates towards the target eigenstate. We discuss how symmetry measurements can mitigate errors in the swap test step. We numerically test our algorithm on Hamiltonians which encode 3SAT optimisation problems of up to 18 qubits, and the electronic structure of the Lithium Hydride molecule. As our algorithm uses only low depth circuits and variational algorithms, it is suitable for use on near-term quantum hardware.