10.1021/nl9021539.s001 Nenad Vukmirović Nenad Vukmirović Lin-Wang Wang Lin-Wang Wang Charge Carrier Motion in Disordered Conjugated Polymers: A Multiscale Ab Initio Study American Chemical Society 2009 constant calculation Multiscale Ab Initio StudyWe carrier transport assumption charge Carrier Motion carrier motion Disordered Conjugated Polymers electron macroscopic mobility ab initio multiscale method P 3HT polymer simulation model 2009-12-09 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Charge_Carrier_Motion_in_Disordered_Conjugated_Polymers_A_Multiscale_Ab_Initio_Study/2807368 We developed an ab<i></i> initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron−phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3-hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.