Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach
Journal article, 2023

Coupled quantum electron-nuclear dynamics is oftenassociatedwith the Born-Huang expansion of the molecular wave functionand the appearance of nonadiabatic effects as a perturbation. On theother hand, native multicomponent representations of electrons andnuclei also exist, which do not rely on any a priori approximation.However, their implementation is hampered by prohibitive scaling.Consequently, quantum computers offer a unique opportunity for extendingtheir use to larger systems. Here, we propose a quantum algorithmfor simulating the time-evolution of molecular systems and apply itto proton transfer dynamics in malonaldehyde, described as a rigidscaffold. The proposed quantum algorithm can be easily generalizedto include the explicit dynamics of the classically described molecularscaffold. We show how entanglement between electronic and nucleardegrees of freedom can persist over long times if electrons do notfollow the nuclear displacement adiabatically. The proposed quantumalgorithm may become a valid candidate for the study of such phenomenawhen sufficiently powerful quantum computers become available.

Author

Arseny Kovyrshin

AstraZeneca R&D

Mårten Skogh

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

AstraZeneca R&D

Lars Tornberg

AstraZeneca R&D

Anders Broo

AstraZeneca R&D

Stefano Mensa

Daresbury Laboratory

Emre Sahin

Daresbury Laboratory

Benjamin C.B. Symons

Daresbury Laboratory

Jason Crain

University of Oxford

Daresbury Laboratory

Ivano Tavernelli

IBM Research

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. 14 31 7065-7072

Subject Categories

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1021/acs.jpclett.3c01589

PubMed

37527463

More information

Latest update

9/8/2023 8