Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers.

We present an algorithm based on the quantum-mechanically exact tensor-train thermo-field dynamics (TT-TFD) method for simulating cavity-modified electron transfer dynamics on noisy intermediate-scale quantum (NISQ) computers. The utility and accuracy of the proposed methodology is demonstrated on a model for the photoinduced intramolecular electron transfer reaction within the carotenoid-porphyrin-C 60 molecular triad in tetrahydrofuran (THF) solution. The electron transfer rate is found to increase significantly with increasing coupling strength between the molecular system and the cavity. The rate process is also seen to shift from overdamped monotonic decay to under-damped oscillatory dynamics. The electron transfer rate is seen to be highly sensitive to the cavity frequency, with the emergence of a resonance cavity frequency for which the effect of coupling to the cavity is maximal. Finally, an implementation of the algorithm on the IBM Osaka quantum computer is used to demonstrate how TT-TFD-based electron transfer dynamics can be simulated accurately on NISQ computers.