Quantum wavepacket ab initio molecular dynamics for extended systems.

@article{Li2011QuantumWA,
  title={Quantum wavepacket ab initio molecular dynamics for extended systems.},
  author={Xiaohu Li and Srinivasan S Iyengar},
  journal={The journal of physical chemistry. A},
  year={2011},
  volume={115 23},
  pages={6269-84}
}
In this paper, we introduce a symmetry-adapted quantum nuclear propagation technique that utilizes distributed approximating functionals for quantum wavepacket dynamics in extended condensed-phase systems. The approach is developed with a goal for implementation in quantum-classical methods such as the recently developed quantum wavepacket ab intio… CONTINUE READING