Simulations

Andrienko, Denis; Kremer, Kurt

doi:10.1002/9783527631421.ch34

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2014

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“…An extensive list of standard simulations packages can be found elsewhere. 48,233 Here, we only provide a brief overview of the package that was especially designed for coarse-grained simulations of morphologies and microscopic calculations of charge mobility, the Versatile Object-oriented Toolkit for Coarse-graining and Charge Transport Applications (VOTCA, www.votca.org). Most of the aforementioned methods are implemented in this package (Figure 9.9).…”

Section: Softwarementioning

confidence: 99%

Simulations of Morphology and Charge Transport in Supramolecular Organic Materials

Andrienko

2014

Supramolecular Materials for Opto-Electronics

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In this chapter, we describe the current state of the art of microscopic charge transport simulations in partially ordered and disordered organic semiconductors, including simulations of atomistic morphologies, evaluation of electronic couplings, driving forces, charge transfer rates, and charge carrier mobilities. Special attention is paid to finite-size effects, long-range interactions, and charge localization.

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Section: Softwarementioning

confidence: 99%