votca-ctp

Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semi-empirical, approximations are employed instead. The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error-control for the methods, flexible platform for their development, and eventually allow in silico pre-screening of organic semiconductors for specific applications.

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gromacs science