Retrodictive derivation of the radical-ion-pair master equation and Monte-Carlo simulation with single-molecule quantum trajectories

TL;DR

This paper refines the quantum master equation for radical-ion-pair reactions using quantum retrodiction, analyzes coherence measures, and supports findings with Monte-Carlo simulations of single-molecule trajectories.

Contribution

It provides a rigorous derivation of the radical-ion-pair master equation and introduces a Monte-Carlo simulation method for validation.

Findings

Refined the quantum master equation for radical-ion-pair reactions.

Analyzed the measure of singlet-triplet coherence needed for the theory.

Supported the theoretical approach with Monte-Carlo simulations.

Abstract

Radical-ion-pair reactions, central in photosynthesis and the avian magnetic compass mechanism, have recently shown to be a paradigm system for applying quantum information science in a biochemical setting. The fundamental quantum master equation describing radical-ion-pair reactions is still under debate. We here use quantum retrodiction to produce a rigorous refinement of the theory put forward in Phys. Rev. E {\bf 83}, 056118 (2011). We also provide a rigorous analysis of the measure of singlet-triplet coherence required for deriving the radical-pair master equation. A Monte-Carlo simulation with single-molecule quantum trajectories supports the self-consistency of our approach.