Methods to solve time-dependent Schrödinger equations for molecules.
1. Adiabatic Nuclear Quantum Dynamics
Exact methods:
- Split-operator method
- Discrete variable representation
Semiclassical methods:
- Quantum trajectory method
2. Non-adiabatic molecular dynamics
Exact quantum dynamic with multiple electronic surfaces.
- Split-operator method in the diabatic representation
Mixed quantum-classical methods
- Surface-hopping method