Variational quantum algorithms for discovering Hamiltonian spectra

Journal article

Calculating the energy spectrum of a quantum system is an important task, for example to analyze 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 [O. Higgott, D. Wang, and S. Brierley, arXiv:1805.08138], we employ the low depth swap test to energetically penalize 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 toward 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 optimization 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.

Authors: Jones, T; Endo, S; McArdle, S; Yuan, X; Benjamin, S

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Physical Society
• Journal: Physical Review A
• Volume: 99
• Issue: 6
• Article number: 062304
• Publication date: 2019-06-06
• Acceptance date: 2019-04-12
• DOI: 10.1103/PhysRevA.99.062304
• EISSN: 2469-9934
• ISSN: 2469-9926
• Keywords: FFR