Nuclear quantum dynamics on an adiabatic potential surface

2 Nuclear quantum dynamics on an adiabatic potential surface 

In contrast to the above shown ab initio molecular dynamics approach, quantum wavepacket methods can provide a rigorous description for any chemically important properties, thereby properly taking account of the quantum effects of nuclear dynamics. However, the direct applications of the full quantum theories are often prohibitively difficult for many dimensional systems. Also, the time evolution of quantum wavefunctions generally requires the knowledge of the global PES beforehand, in contrast to the trajectory-based methods such as ab initio molecular dynamics, which demands only local information along the paths used. The latter is often referred to as on-the-fiy method. 

There are two classes in applications of quantum nuclear dynamics one is the stationary-state scattering theory to treat reactive scattering (chemical reactions), and the other is time-dependent wavepacket method. Here 

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