# Coherent quantum dynamics in donor–bridge–acceptor systems: beyond the hopping and super-exchange mechanisms

@article{Jang2013CoherentQD, title={Coherent quantum dynamics in donor–bridge–acceptor systems: beyond the hopping and super-exchange mechanisms}, author={Seogjoo J. Jang and Timothy C. Berkelbach and David R. Reichman}, journal={New Journal of Physics}, year={2013}, volume={15} }

The population transfer dynamics of model donor–bridge–acceptor systems is studied by comparing a recently developed polaron-transformed quantum master equation (PQME) with the well-known Redfield and Förster theories of quantum transport. We show that the PQME approach reduces to these two theories in their respective limits of validity and naturally interpolates between them as a function of the system–bath coupling strength. By exploring the parameter space of our model problem, we identify…

## 23 Citations

### Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems.

- PhysicsThe journal of physical chemistry letters
- 2015

The quantum master equation (QME) approach is applied, based on second-order perturbation theory in a quantum dissipative system, to examine the dynamical processes involved in charge-transfer and follow the population transfer rate at the acceptor to shed light on the transition from tunneling to hopping.

### Effects of Donor–Acceptor Quantum Coherence and Non-Markovian Bath on the Distance Dependence of Resonance Energy Transfer

- PhysicsThe Journal of Physical Chemistry C
- 2019

Accurate information on the distance dependence of resonance energy transfer (RET) is crucial for its utilization as a spectroscopic ruler of nanometer scale distances. In this regard, understanding…

### Interplay of Direct and Indirect Charge-Transfer Pathways in Donor-Bridge-Acceptor Systems.

- PhysicsThe journal of physical chemistry. B
- 2019

It is demonstrated that the combination of indirect and direct donor-acceptor coupling either enhances or leads to a destructive quantum interference effect on charge-transport processes, depending on the energy landscape of the DBA system.

### Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories.

- PhysicsThe Journal of chemical physics
- 2018

A method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories using the stochastic realizations of an unravelled quantum master equation, which results in trajectories that can be conditioned on starting and ending in particular quantum states.

### Theoretical investigation of non-Förster exciton transfer mechanisms in perylene diimide donor, phenylene bridge, and terrylene diimide acceptor systems.

- Chemistry, PhysicsThe Journal of chemical physics
- 2020

Results confirm that the delocalization of the exciton to the bridge parts contributes to significant enhancement of donor-acceptor electronic coupling and suggest that the contribution of common vibrational modes serves as the main source of deviation from Förster's spectral overlap expression.

### Analysis of the Trajectory Surface Hopping Method from the Markov State Model Perspective

- Computer Science
- 2015

This work addresses the known deficiency of the FSSH method to describe quantum transitions between electronic states that are not coupled directly, in the processes such as Auger recombination by introducing an alternative definition for the surface hopping probabilities, as derived from the Markov state model perspective.

### Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation.

- Physics, ChemistryThe Journal of chemical physics
- 2018

By performing simulations of radical pair reactions with the exact hierarchical equations of motion method, it is demonstrated that the master equations provide a very accurate description of radical pairs undergoing spin-selective non-adiabatic electron transfer reactions.

### Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments.

- PhysicsThe Journal of chemical physics
- 2020

Results show that the charge transport in the quantum bath is more sensitive to the magnitude of the gradient and the disorder than in the classical bath, and among all the four approximations for the hopping rates, the SPI approximation is confirmed to work best overall.

### Spin Dynamics in Radical Pairs

- Physics
- 2018

The coherent spin dynamics of radical pairs play a crucial role in their reactions, which consequently cannot be described by a simple kinetic scheme. Instead, simulations of the spin dynamics are…

### Microscopic theory of singlet exciton fission. III. Crystalline pentacene.

- PhysicsThe Journal of chemical physics
- 2014

This work extends previous work on singlet exciton fission in isolated dimers to the case of crystalline materials, focusing on pentacene as a canonical and concrete example, demonstrating significant charge-transfer character in the low-lying excited states.

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