Year: 2023
Type: article
Abstract: Coupled quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent representations of electrons and nuclei 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 extending their use to larger systems. Here, we propose a quantum algorithm for simulating the time-evolution of molecular systems and apply it to proton transfer dynamics in malonaldehyde, described as a rigid scaffold. The proposed quantum algorithm can be easily generalized to include the explicit dynamics of the classically described molecular scaffold. We show how entanglement between electronic and nuclear degrees of freedom can persist over long times if electrons do not follow the nuclear displacement adiabatically. The proposed quantum algorithm may become a valid candidate for the study of such phenomena when sufficiently powerful quantum computers become available.
Language: English
Subfield: Artificial Intelligence
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, International Business Machines Corporation, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, Science and Technology Facilities Council, National Center of Competence in Research Quantum Science and Technology, National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials, Wallenberg Center for Quantum Technology, Chalmers University of Technology, H2020 Future and Emerging Technologies
OpenAlex ID: W4385443553