Quantum Algorithm for Simulating Single-Molecule Electron Transport

TL;DR

This paper presents a quantum algorithm leveraging Gaussian boson sampling to simulate electron transport in single molecules, capturing quantum effects and matching experimental data.

Contribution

It introduces a novel quantum algorithm for simulating single-molecule electron transport using near-term photonic quantum devices.

Findings

Simulated current and conductance show discrete steps consistent with experiments.

Algorithm effectively captures quantum effects in electron transport.

Demonstrated application to magnesium porphine molecule.

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.