Quantum Algorithm for Simulating Single-Molecule Electron Transport

An accurate description of electron transport at a molecular level requires precise treatment quantum effects. These effects play crucial role in determining the properties single molecules, which can be challenging to simulate classically. Here we introduce algorithm efficiently calculate electronic current through single-molecule junctions weak-coupling regime. We show that computer programmed vibronic transitions between different charge states molecule used compute electron-transfer rates and current. In harmonic approximation, implemented using Gaussian boson sampling devices, are near-term platform for photonic computing. apply conductance magnesium porphine molecule. The provides means better understanding mechanism level, paves way building practical devices.