Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors

In the present study, several mixed quantum-classical (MQC) methods are applied to on-the-fly nonadiabatic molecular dynamics simulations of hole transport in molecular organic semiconductors (OSCs). The tested MQC methods contain the mean-field Ehrenfest (MFE), trajectory surface hopping (TSH) appr...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical theory and computation 2020-04, Vol.16 (4), p.2071-2084
Hauptverfasser:	Xie, Weiwei, Holub, Daniel, Kubař, Tomáš, Elstner, Marcus
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow Anthracene Charge transfer Charge transport Computer simulation Coupling (molecular) Couplings Current carriers Hole mobility Molecular dynamics Organic semiconductors Semiconductors Switches Temperature dependence Transport properties
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!