The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics

  title={The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics},
  author={Rosa Maskri and Lo{\"i}c Joubert-Doriol},
  journal={Philosophical Transactions of the Royal Society A},
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then expanded in a basis of Gaussian functions, which follow trajectories to explore the potential energy surfaces and approximate the potential using a local expansion of the adiabatic quantities. Nevertheless, the adiabatic representation is plagued with severe… 

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