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.

Contact

Dr. Dmitry Ryndyk
dmitry.ryndyk@nano.tu-dresden.de
quantranspro.org

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.