Improved semiclassical dynamics through adiabatic switching trajectory sampling.

  title={Improved semiclassical dynamics through adiabatic switching trajectory sampling.},
  author={Riccardo Conte and Lorenzo Parma and Chiara Aieta and Alessandro Rognoni and Michele Ceotto},
  journal={The Journal of chemical physics},
  volume={151 21},
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual potential. The new coordinates and momenta serve as initial conditions for the semiclassical dynamics calculation, leading to a substantial decrease in the number of chaotic trajectories to deal with. Applications are presented for model and molecular systems… 

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