Coherent dynamics of singlet fission controlled by nonlocal electron-phonon coupling
arXiv:1510.06798 · doi:10.1103/PhysRevB.93.115426
Abstract
Based on the Frenkel-charge transfer (CT) mixing model of singlet fission (SF), we incorporate both the local and nonlocal phonon baths in the Hamiltonian and adopt the algorithm of time-dependent density matrix renormalization group to simulate the fission process in tetracene. The endergonic SF is found to be facilitated by the robust quantum coherence, which concurrently gives rise to a notable quantum beating effect. Controlled by the nonlocal electron-phonon coupling, the density of triplet yield manifests a nonlinear relationship with the singlet density. As a result, the fission rate in tetracene is explicitly obtained, which is in agreement with the experimental measurement.
arXiv comment5 pagas, 4 figures
References in corpus (14)
- Real time evolution using the density matrix renormalization group
- Efficient simulation of strong system-environment interactions
- Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
- Exact mapping between system-reservoir quantum models and semi-infinite discrete chains using orthogonal polynomials
- Morphology Effectively Controls Singlet-Triplet Exciton Relaxation and Charge Transport in Organic Semiconductors
- Theory of Singlet Fission in Polyenes, Acene Crystals and Covalently Linked Acene Dimers
- Electron-phonon coupling in crystalline Pentacene films
- Symmetry Effects on Nonlocal Electron-Phonon Coupling in Organic Semiconductors
- Coherent quantum dynamics in donor-bridge-acceptor systems: Beyond the hopping and super-exchange mechanisms
- Density matrix renormalization group study of a quantum impurity model with Landau-Zener time-dependent Hamiltonian
- Superlinear density dependence of singlet fission rate in tetracene films
- Spin-Boson Model with Diagonal and Off-Diagonal Coupling to Two Independent Baths: Ground-State Phase Transition in the Deep Sub-Ohmic Regime
- A spin-boson theory for charge photogeneration in organic molecules: Role of quantum coherence
- Magnetoresistance from quenching of spin quantum correlation in organic semiconductors
Cited by in corpus (6)
- Time-dependent Density Matrix Renormalization Group Quantum Dynamics for Realistic Chemical Systems
- Effect of off-diagonal exciton-phonon coupling on intramolecular singlet fission
- Beating maps of singlet fission: Full-quantum simulation of coherent two-dimensional electronic spectroscopy in organic aggregates
- Polaronic quantum diffusion in dynamic localization regime
- Quantum Algorithm for Vibronic Dynamics: Case Study on Singlet Fission Solar Cell Design
- The anomalous process in singlet fission kinetic model with time-dependent coefficient