title: Understanding electronically non-adiabatic relaxation dynamics in singlet fission.
abstract: Nonadiabatic relaxation of one singlet state into two triplet states is the key step in singlet fission dynamics, the understandings of which may help design next generation solar cells. In this work we perform the symmetrical quasi-classical (SQC) nonadiabatic molecular dynamics (MD) simulation [Cotton and Miller, J. Phys. Chem. A, 2013, 117, 7190; Meyer and Miller, J. Chem. Phys. 1979, 70, 3214] for a model system to study the real-time fission dynamics. The dependence of the nonadiabatic relaxation dynamics on energy levels, electronic couplings, and electronic-phonon couplings has been examined, in comparison with other analytical approximations, such as Förster theory and Marcus theory. Unlike many other methods, the SQC nondiabatic MD simulation approach is able to describe fission dynamics efficiently and accurately enough to provide microscopic insights into singlet fission.
authors.affiliation: Shenzhen Key Laboratory of New Energy Materials by Design, Peking University , Shenzhen 518055, China.|School of Advanced Materials, Peking University Shenzhen Graduate School , Shenzhen 518055, China.
authors.forename: Guohua
authors.initials: G
authors.lastname: Tao