Calculating nonadiabatic couplings and Berry's phase by variational quantum eigensolvers

Abstract

The variational quantum eigensolver (VQE) is an algorithm to find eigenenergies and eigenstates of systems in quantum chemistry and quantum many-body physics. The VQE is one of the most promising applications of near-term quantum devices to investigate such systems. Here we propose an extension of the VQE to calculate the nonadiabatic couplings of molecules in quantum chemical systems and Berry's phase in quantum many-body systems. Both quantities play an important role in understanding the properties of a system beyond the naive adiabatic picture, e.g., nonadiabatic dynamics and topological phase of matter. We provide quantum circuits and classical postprocessings to calculate the nonadiabatic couplings and Berry's phase. Specifically, we show that the evaluation of the nonadiabatic couplings reduces to that of expectation values of observables while that of Berry's phase also requires one additional Hadamard test. Furthermore, we simulate the photodissociation dynamics of a lithium fluoride molecule using the nonadiabatic couplings evaluated on a real quantum device. Our proposal widens the applicability of the VQE and the possibility of near-term quantum devices to study molecules and quantum many-body systems.