|DFTB+XT open software package for quantum nanoscale modeling|
DFTB+ eXTended version for model and atomistic quantum transport at nanoscale, many-body nonequilibrium phenomena, material & device modeling
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 (email@example.com).
The User Manual describes in detail the input and output structures.
The DFTB+XT Guide includes overview of the methods, recipes, tutorials and examples.
It can be recommended to start the use of the package.
TutorialTutorial materials are included now into the DFTB+XT 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.
You can try the tutorial immediately using the DFTB+XT LiveDVD.
How to citeIf you use the DFTB+XT package for calculations and publish the results, please cite as:
DFTB+XT package , based on the DFTB+ [2,3] source code
 Dmitry A. Ryndyk, DFTB+XT open software package for quantum nanoscale modeling, http://quantranspro.org/dftb+xt/
 B. Aradi, B. Hourahine and T. Frauenheim, J. Phys. Chem. A 111, 5678 (2007); http://dftbplus.org/
 A. Pecchia, G. Penazzi, L. Salvucci and A. Di Carlo, New Journal of Physics 10, 065022 (2008) [for transport calculations]
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.