Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model
We report a surface hopping approach in which the implemented linear vibronic coupling Hamiltonian is constructed and the electronic wavefunction is propagated in the reciprocal space. The parameters of the linear vibronic coupling model, including onsite energies, phonon frequencies, and electron-p...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
NLM (Medline)
2022
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| Online Access: | View Fulltext in Publisher |