Integrated open software suite for nanoscale modeling
About DFTB+XT All packages Download Documentation Features Development

 

 



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.

TraNaS OpenSuite is developed at the Chair for Materials Science and Nanotechnology (Prof. Gianaurelio Cuniberti)


Contact

Dmitry A. Ryndyk
Dr. rer. nat. habil.
www.ryndyk.de
Institute for Materials Science, TU Dresden
Email: dmitry.ryndyk@nano.tu-dresden.de

News

  18.01.2019  
 
New DFTB+XT version 1.02 is presented in January 2019.
 
 
     
  24.12.2018  
 
New GitHub place for TraNaS OpenSuite development is now github.com/tranas-open.
Repositories are:
github.com/tranas-open/dftbXT.git
github.com/tranas-open/cp2kXT.git
 
 
     
  01.05.2018  
 
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 github.com/dryndyk/cp2kXT.git together with the development version of the DFTB+XT package github.com/dryndyk/dftbXT.git.
 
 
     
  18.01.2018  
 
The first version 1.01 of the DFTB+XT package is presented in January 2018.