Exciton quantum dynamics in the molecular logic gates for quantum computing

[Display omitted] Exciton-based molecular logic gate in which exciton flow is precisely controlled will enable us to carry out the molecular-scale computing even in a quantum regime. However, whether such implementation is possible or not is still unclear. In this study, to assess the feasibility, we explored exciton dynamics in the logic gates, NOT and Hadamard, by using a path integral semiclassical approach. The Hamiltonian consists of the logic gate system and the environmental bath term represented by harmonic oscillators. The result showed that a strong excitonic coupling J over ∼ 1000 cm−1 is required for realizing high-fidelity computation of F > 0.98. Lower temperature and lower reorganization further improve the fidelity; yet, moderate range of temperature and reorganization energy may be approved if the logic gate system could be prepared with a sufficiently high J value. Possible molecular systems that satisfy such a condition are discussed.