Dissipative electronic nonadiabatic dynamics within the framework of the Schrödinger–Langevin equation
Department of Chemistry, National Tsing Hua University, 30013, Hsinchu, Taiwan
Accepted: 15 September 2021
Published online: 26 September 2021
A two-state version of the Schrödinger–Langevin equation is developed to describe dissipative effects on electronic nonadiabatic dynamics. This equation is obtained by including the dissipative potential on each potential surface into the coupled time-dependent Schrödinger equations for a two-state system in the diabatic representation. The hydrodynamic equations of motion for dissipative Bohmian trajectories evolving on each potential surface are derived using the quantum trajectory formulation. Several important properties associated with the two-state Schrödinger–Langevin equation are derived as well. The frictional effects on nonadiabatic transitions are studied for two model systems. Computational results are presented and analyzed, including the evolution of the probability densities, the dynamics of quantum trajectories, and the evolution of population transfer between two surfaces. This study demonstrates that the two-state Schrödinger–Langevin equation provides a phenomenological description for dissipative electronic nonadiabatic dynamics.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021