Excited State Dynamics

该程序使用计算量子化学方法不仅揭示了分子如何在飞秒时间尺度上对光子的吸收做出反应，而且还揭示了如何使用时间分辨光谱技术来观察这种动态响应。我们的方法利用轨迹模拟，其中分子的原子和电子自由度的时间演化是通过使用

This program employs computational quantum chemical methods to reveal not only how molecules respond on femtosecond timescales to the absorption of a photon of light, but also how this dynamical response may be observed using time-resolved spectroscopic techniques.  Our approach utilizes trajectory simulations in which the time-evolution of the atomic and electronic degrees of freedom of molecules are determined by computing potential energy surfaces 'on-the-fly' using