报告人： 王林军 教授
浙江大学化学系 Email: email@example.com
地点： 知新楼C座 1113室
邀请人： 高琨 副教授
Due to the ease of implementation and good balance between efficiency and reliability, surface hopping has become one of the most widely used mixed quantum-classical methods for studying general charge and exciton dynamics. In extended systems (e.g., molecular aggregates, polymers, surfaces, interfaces, and solids), however, surface hopping suffers from several severe problems, and thus the relevant applications have been limited in the past years. Trivial crossings between uncoupled or weakly coupled states have highly peaked nonadiabatic couplings and thus are difficult to deal with in the preferred, adiabatic representation. Recently, we introduce crossing classification and self-consistent correction to surface hopping. We further show that a proper choice of subspace can significantly simplify the surface crossings. As a result, fast time step convergence and system size independence have been achieved in thousands of molecular sites. In addition, the decoherence and superexchange effects are also important in extended systems. We propose a branching corrected surface hopping, which resets the wavefunction coefficients based on the judgement of wave packet reflection. This approach ensures the self-consistency of using the traditional time-dependent Schrödinger equation to describe mixed quantum-classical dynamics and captures the majority of the real decoherence effect as demonstrated in over two hundred scattering models, surpassing other existed decoherence correction algorithms. We also propose global flux and Liouville space surface hopping, which provide indirect and high-order population transfer channels. With our method developments, complex nonadiabatic dynamics could be simulated with improved efficiency and reliability, thus promising for many applications in chemistry, physics, biology, and material sciences.