Repeated interaction scheme for the quantum simulation of non-Markovian electron transfer dynamics

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Quantum Computing

Background:

• Open quantum systems are crucial in chemistry, but simulating their dynamics is computationally challenging.
• Non-Markovian dynamics, common in electron transfer, require sophisticated modeling approaches.

Purpose of the Study:

• To demonstrate a digital quantum algorithm based on a repeated interaction model.
• To validate the model's ability to reproduce non-Markovian electron transfer dynamics.
• To assess the scalability and efficiency of the quantum approach.

Main Methods:

• Developed a repeated interaction model for digital quantum simulation.
• Simulated electron transfer dynamics in donor-acceptor and donor-bridge-acceptor systems.
• Analyzed model scaling with electronic coupling, temperature, damping rate, and system size.

Main Results:

• The quantum algorithm accurately reproduced non-Markovian electron transfer dynamics across various parameter regimes.
• The model demonstrated favorable scaling with increasing system complexity and parameters.
• Achieved acceptably small errors with a single Trotter step per interaction and high-fidelity state preparation.

Conclusions:

• The repeated interaction model is an efficient and scalable approach for simulating open quantum systems in chemistry.
• This quantum algorithm shows significant potential for tackling complex chemical dynamics beyond classical computational limits.
• Future extensions could enable simulations of intricate real-world chemical systems on fault-tolerant quantum hardware.