5.1 Source code and supporting materials

The source code and supporting material of the aitranss-module for the FHI-aims package is placed in the subdirectory external/aitranss/. This directory contains subdirectories:

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  source/ : with the Fortran90 code;

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  tcontrol.script/ : contains a script tcontrol.aims.x, which is served to prepare a mandatory input file tcontrol for the transport-type calculation ;

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  electrodes.library/ : contains a library of representative gold (Au) clusters (xyz-files) which should be linked, via anchoring groups, to your molecular system to create an “extended molecule”: its electronic structure (Kohn-Sham molecular orbitals and energies) is a prerequisite to compute transport characteristics ;

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  examples/ : contains examples, with input and output files of the FHI-aims and aitranss; README files found in this subdirectory contain also short guidelines on how an input for a particular transport calculation has been created.