Quantum Algorithm for Simulating Single-Molecule Electron Transport

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