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In this paper we present CTRAMER (Charge Transfer RAtes from Moleculardynamics, Electronic structure, and Rate theory), an open source softwarepackage for calculating interfacial charge transfer (CT) rate constants inorganic photovoltaic (OPV) materials based on ab initio calculations andmolecular dynamics simulations. The software is based on identifyingrepresentative donor acceptor geometries within interfacial structures obtainedfrom molecular dynamics simulation of donor acceptor blends and calculating thecorresponding Fermi s golden rule CT rate constants within the framework of thelinearized semiclassical approximation. While the methods used are wellestablished, the integration of these state of the art ideas from differentdisciplines to study photoinduced CT between excited states and explicitenvironment, in our opinion, makes this package unique and innovative. Thesoftware also provides tools for plotting other observables of interest. Afteroutlining the features and implementation details, usage and performance of thesoftware are demonstrated with results from an example OPV system.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

CTRAMER: An open source software package for correlating interfacial  charge transfer rate constants with donor acceptor geometries in organic  photovoltaic materials