Integrated open software suite for nanoscale modeling
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The integrated open software suite for quantum and classical multiscale modeling includes the computational (server) part based on the fast atomistic DFTB+ code, modified and combined with the TraNaS transport library (is available as DFTB+XT), the general atomistic code CP2K, modified and integrated with the DFTB+XT libraries (is available as CP2K+XT), and the finite-element ElmerSolver for multiscale modeling (is not available yet, will be added soon as ElmerSolver+XT code to the suite).
The desktop GUI TraNaS UI will be developed for input/output preparation and analysis.
Python scripting is suggested for complex computational tasks.
The suite is supplied by the Guide, Manual, Tutorial, Tests, Examples.


Dr. Dmitry Ryndyk


New DFTB+XT version 1.02 is presented in January 2019.
New GitHub place for TraNaS OpenSuite development is now
Repositories are:
The DFTB+XT package can be used now for quantum transport in combination with CP2K package.
Experimental version of the DFTB+XT/CP2K+XT open software suite for nanoscale modeling is available at GitHub. It consists of the CP2K+XT package together with the development version of the DFTB+XT package
The first version 1.01 of the DFTB+XT package is presented in January 2018.