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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2019

How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm

Résumé

We present an efficient surface hopping approach tailored to study charge transport in high mobility organic semiconductors and discuss key improvements with regard to decoherence, trivial crossings and spurious charge transfer.

Dates et versions

hal-03221050 , version 1 (07-05-2021)

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Antoine Carof, Samuele Giannini, Jochen Blumberger. How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm. Physical Chemistry Chemical Physics, 2019, 21 (48), pp.26368-26386. ⟨10.1039/C9CP04770K⟩. ⟨hal-03221050⟩
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