Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States

Abstract

This paper explores the utility of the quantum phase estimation (QPE) algorithm in calculating high-energy excited states characterized by the promotion of electrons occupying core-level shells. These states have been intensively studied over the last few decades, especially in supporting the experimental effort at light sources. Results obtained with QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is discussed. We also demonstrate the utility of the QPE algorithm in targeting excitations from specific centers in a molecule. Lastly, we discuss how the lowest-order Trotter formula can be applied to reducing the complexity of the ansatz without affecting the error.