Integrated open software suite for nanoscale modeling version 1.03
Back to new versions DFTB+XT All packages Download Documentation Features Development  

 

 

  
At the moment not all new features are documented. We continue to work on it.
Please send your comments or questions to Dmitry A. Ryndyk (dmitry.ryndyk@nano.tu-dresden.de).

DFTB+XT User Manual

manual.pdf

The User Manual describes in detail the input and output structures.

TraNaS OpenSuite Guide

guide.pdf

The TraNaS OpenSuite Guide includes overview of the methods, recipes, tutorials and examples.
It can be recommended to start the use of the package.

The guide is under development and presents the state-of-the-art version.

Tutorial

Tutorial materials are included now into the TraNaS OpenSuite Guide.

At the moment tutorial "Electronic Structure and Electron Transport in 2D Carbon Materials" is available. Electronic structure and transport calculations of graphene and perfect and defective carbon nanoribbons are considered. Visualization of band structures, density of states, defect wave-functions, transmission, electrostatic potential, etc.

The input files for the tutorial are placed to the /doc/dftb+/tutorial/ folder of the package.

Or you can download it as zip file.

tutorial_input.zip

You can try the tutorial immediately using the TraNaS OpenSuite LiveDVD.

How to cite

If you use the DFTB+XT package for calculations and publish the results, please cite as:
TraNaS OpenSuite [1], partially based on the DFTB+ [2,3] software package and the CP2K software package [4].

You should also cite additional publications crediting the parametrization data you use. Please consult the documentation of the SK-files for the references. Other references to the particular methods are given in the manual and in the end of the output file.

If you use the CP2K+XT package for calculations and publish the results, please cite as:
TraNaS OpenSuite [1], partially based on the DFTB+ [2,3] software package and the CP2K software package [4] with a Quickstep module [5].

Please find the additional references in the end of the output file.

[1] TraNaS OpenSuite, tranas.org/opensuite
[2] B. Hourahine et al., J. Chem. Phys. 152, 124101 (2020); dftbplus.org
[3] A. Pecchia, G. Penazzi, L. Salvucci and A. Di Carlo, New Journal of Physics 10, 065022 (2008)
[4] CP2K (Development Version), cp2k.org
[5] J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing and J. Hutter, Comput. Phys. Commun. 167, 103 (2005)