Work

Simulating Electron Transfer in a Molecular Triad within an Optical Cavity Using NISQ Computers

Year: 2024

Type: preprint

Abstract: We present a quantum algorithm based on the Tensor-Train Thermo-Field Dynamics (TT-TFD) method to simulate the open quantum system dynamics of intramolecular charge transfer modulated by an optical cavity on noisy intermediate-scale quantum (NISQ) computers. We apply our methodology to a model that describes the $ππ^*$ to CT1 intermolecular charge transfer within the carotenoid-porphyrin-C60 molecular triad solvated in tetrahydrofuran (THF) and placed inside an optical cavity. We find how the dynamics is influenced by the cavity resonance frequency and strength of the light-matter interaction, showcasing the NISQ-based simulations to capture these effects. Furthermore, we compare the approximate predictions of Fermi's Golden Rule (FGR) rate theory and Ring-Polymer Molecular Dynamics (RPMD) to numerically exact calculations, showing the capabilitis of quantum computing methods to assess the limitations of approximate methods.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2404.09852

Authors: Lyu, Ningyi, Khazaei, Pouya, Geva, Eitan, Batista, Victor S.

Institution: Yale University

Language: English

Topic: Quantum Computing Algorithms and Architecture

Subfield: Artificial Intelligence

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

Funder: National Science Foundation

Award: CCI Phase I: NSF Center for Quantum Dynamics on Modular Quantum Devices (CQD-MQD)

OpenAlex ID: W4394868161

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