Semiclassical versus mixed quantum–classical approaches for the trajectory surfa...
报告介绍报告摘要： For large and complex photochemical systems, on-the-fly trajectory surface hopping molecular dynamics, in which nuclear motions are governed by Newton’s equations, provides an effective approach for simulating nonadiabatic molecular dynamics. However, the nonadiabatic transition probability, which originates from a purely quantum effect, must be derived from quantum dynamics. In the mixed quant...
