Polaron dynamics with a multitude of Davydov D2 trial states.

  title={Polaron dynamics with a multitude of Davydov D2 trial states.},
  author={Nengji Zhou and Zhongkai Huang and Jiangfeng Zhu and Vladimir Y. Chernyak and Yang Zhao},
  journal={The Journal of chemical physics},
  volume={143 1},
We propose an extension to the Davydov D2 Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the "multi-D2 Ansatz" is a linear combination of Davydov D2 trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been… 

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