Quantum Dynamics in Condensed Phase: Charge Transfer in Biological Systems and Organic Photovoltaics

Abstract

The simulation of nonadiabatic dynamics in the condensed-phase system provides a better understanding of photoinduced electron transfer within biological systems. The Caretenoid(C) Porpyrin(P) Fullerene(C60) explicitly dissolved in Tetrahydrofuran is used as a prototypical organic photovoltaics triad molecule due to its properties of mimicking photosynthetic process. The simulations employ the Multi-state Harmonic model (MSH) Hamiltonian developed in ref [1] which provides the strategy of describing real Hamiltonian for systems of multiple electronic states. In this work, we simulate the nonadiabatic photoinduced electron transfer dynamics using a full quantum dynamics approach of MCTDH (Multi-configuration Time-Dependent Hartree) and its extension of ML-MCTDH and compare it with semiclassical models. The three-state case was found out that can reproduce semiclassical results but the four-state case failed to reproduce the semiclassical results.