Constrained Density Functional Theory of Molecular Dimers

J.-H. Franke (), N. N. Nair, L. Chi and H. Fuchs
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J.-H. Franke: WWU Münster, Physikalisches Institut
N. N. Nair: IIT Kanpur, Department of Chemistry
L. Chi: WWU Münster, Physikalisches Institut
H. Fuchs: WWU Münster, Physikalisches Institut

A chapter in High Performance Computing in Science and Engineering '11, 2012, pp 169-183 from Springer

Abstract: Abstract For charge transport in organic semiconductors the geometrical response to the presence of the charge plays a crucial role. Often, charge transport in these materials can be considered as the hopping of a localized polaron. Unfortunately, the description of localized charge carriers within semilocal Density Functional Theory (DFT) is prevented by the self-interaction error that artificially delocalizes the charge. Here, we present a computational scheme for the description of localized charges in an organic semiconductor. Constrained DFT is used to localize the charge on one of the molecules of a molecular dimer. The availability of the forces from this constraint enables ab initio molecular dynamics calculations and gives access to the geometrical response of neighboring molecules to the presence of a charged neighbor. This is demonstrated for a pentacene dimer. The reorganization energy is found to increase from 91 meV to 108 meV when decreasing the distance between two Pentacene molecules from 7 Å to 4 Å.

Keywords: Reorganization Energy; Intermolecular Distance; Projection Scheme; Charge Difference; Ionic Force (search for similar items in EconPapers)
Date: 2012
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-23869-7_14

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DOI: 10.1007/978-3-642-23869-7_14

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