Issue 15, 2024

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.

Graphical abstract: Quantum simulation of conical intersections

Article information

Article type
Paper
Submitted
27 Січ 2024
Accepted
27 Бер 2024
First published
08 Кві 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 11491-11497

Quantum simulation of conical intersections

Y. Wang and D. A. Mazziotti, Phys. Chem. Chem. Phys., 2024, 26, 11491 DOI: 10.1039/D4CP00391H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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