Penalty methods for a variational quantum eigensolver

Abstract

The variational quantum eigensolver (VQE) is a promising algorithm to compute eigenstates and eigenenergies of a given quantum system that can be performed on a near-term quantum computer. Obtaining eigenstates and eigenenergies in a specific symmetry sector of the system is often necessary for practical applications of the VQE in various fields ranging from high-energy physics to quantum chemistry. It is common to add a penalty term in the cost function of the VQE to calculate such a symmetry-resolving energy spectrum; however, systematic analysis of the effect of the penalty term has been lacking, and the use of the penalty term in the VQE has not been justified rigorously. In this paper, we investigate two major types of penalty terms for the VQE that were proposed in previous studies. We show that a penalty term of one of the two types works properly in that eigenstates obtained by the VQE with the penalty term reside in the desired symmetry sector. We further give a convenient formula to determine the magnitude of the penalty term, which may lead to faster convergence of the VQE. Meanwhile, we prove that the other type of penalty term does not work for obtaining the target state with the desired symmetry in a rigorous sense and even gives completely wrong results in some cases. We finally provide numerical simulations to validate our analysis. Our results apply to general quantum systems and lay the theoretical foundation for the use of the VQE with the penalty terms to obtain the symmetry-resolving energy spectrum of the system, which fuels the application of a near-term quantum computer.