Quantum Simulation of Conical Intersections

• URL: http://arxiv.org/abs/2401.15565v1
• Date: Sun, 28 Jan 2024 04:14:43 GMT
• Title: Quantum Simulation of Conical Intersections
• Authors: Yuchen Wang and David A. Mazziotti
• Abstract summary: We show how the conical intersections (CIs) can be correctly described on quantum devices. A hybrid quantum-classical procedure is used to locate the seam of CIs. Results on noisy intermediate-scale quantum devices showcase the potential of quantum computers in dealing with problems in nonadiabatic chemistry.
• Score: 7.85411031368342
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• 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 H$_{3}^{+}$ 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 Schr{\"o}dinger 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.

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