English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We present a first-principle numerical study of charge transport in arealistic two-dimensional tight-binding model of molecular organicsemiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate thefull quantum dynamics of phonons and either a single or multiple chargecarriers without any tunable parameters. We introduce a number of algorithmicimprovements, including efficient Metropolis updates for phonon fields based onanalytic insights, which lead to negligible autocorrelation times and allow toreach sub-permille precisions at small computational cost of $O(1)$ CPU-hour.In the experimentally relevant range of Hamiltonian parameters and temperaturesthe HMC simulations produce charge mobility estimates that are in goodagreement with experiment and with the popular Transient Localisation approach.

First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors