Quantum Algorithm for Simulating Single-Molecule Electron Transport
Abstract
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, such as current-voltage curves, which can be challenging to simulate classically. Here we introduce a quantum algorithm to efficiently calculate the 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 sequential electron transfer rates and electric 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 simulations demonstrate quantum effects that are manifested as discrete steps in the current and conductance, in agreement with experimental and theoretical data.
Cite
@article{arxiv.2012.09231,
title = {Quantum Algorithm for Simulating Single-Molecule Electron Transport},
author = {Soran Jahangiri and Juan Miguel Arrazola and Alain Delgado},
journal= {arXiv preprint arXiv:2012.09231},
year = {2020}
}