Benchmarking quantum algorithms for molecular excited states

Quantum computers possess capabilities to advance computational chemistry by accurately modeling the ground and excited states for strongly correlated molecules of interest in many important applications. In this study, we conduct an analysis to identify promising quantum algorithms for near-term quantum computers that can precisely model challenging systems. Based on our selected quantum algorithm for ground state, we benchmark leading excited state methods to evaluate excited state potential energy surfaces of several molecular systems that are challenging to evaluate using classical computing methods. Our results show that quantum computers can play an important role in advancing useful quantum chemistry problems in the future, however, currently, we need improvements in hardware and error mitigation to reach that goal.