Quantum simulation of conical intersections

Abstract

We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of H₃⁺ are computed from a variance-based contracted quantum eigensolver. We show how the CIs can be correctly described on quantum devices using wavefunctions generated by the anti-Hermitian contracted Schrödinger equation ansatz, which is a unitary transformation of wavefunctions that preserves the topography of CIs. A hybrid quantum-classical procedure is used to locate the seam of CIs. Additionally, we discuss the quantum implementation of the adiabatic to diabatic transformation and its relation to the geometric phase effect. Results on noisy intermediate-scale quantum devices showcase the potential of quantum computers in dealing with problems in nonadiabatic chemistry.