Accelerating two-dimensional electronic spectroscopy simulations with a probe qubit protocol

TL;DR

This paper introduces the probe qubit protocol (PQP) for quantum simulation of 2DES, significantly reducing computational resources and measurement requirements, enabling faster and more efficient simulations on quantum devices.

Contribution

The paper presents the PQP, a novel quantum simulation protocol for 2DES that requires minimal resources and offers Heisenberg scaling in detection resolution.

Findings

Reduces measurement count and simulation runtime

Achieves several orders of magnitude savings in memory

Enables potential speedups on near-term quantum devices

Abstract

Two-dimensional electronic spectroscopy (2DES) is a powerful tool for exploring quantum effects in energy transport within photosynthetic systems and investigating novel material properties. However, simulating the dynamics of these experiments poses significant challenges for classical computers due to the large system sizes, long timescales and numerous experiment repetitions involved. This paper introduces the probe qubit protocol (PQP)-for quantum simulation of 2DES on quantum devices-addressing these challenges. The PQP offers several enhancements over standard methods, notably reducing computational resources, by requiring only a single-qubit measurement per circuit run and achieving Heisenberg scaling in detection frequency resolution, without the need to apply expensive controlled evolution operators in the quantum circuit. The implementation of the PQP protocol requires only one additional ancilla qubit, the probe qubit, with one-to-all connectivity and two-qubit interactions between each system and probe qubits. We evaluate the computational resources necessary for this protocol in detail, demonstrating its function as a dynamic frequency-filtering method through numerical simulations. We find that simulations of the PQP on classical and quantum computers enable a reduction on the number of measurements, i.e. simulation runtime, and memory savings of several orders of magnitude relatively to standard quantum simulation protocols of 2DES. The paper discusses the applicability of the PQP on near-term quantum devices and highlights potential applications where this spectroscopy simulation protocol could provide significant speedups over standard approaches such as the quantum simulation of 2DES applied to the Fenna-Matthews-Olson (FMO) complex in green sulphur bacteria.