Integrated open software suite for nanoscale modeling
The new versionThe new version will be based on regular CP2K version (cp2k.org).
The old version 1.03The 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.
ContactDmitry A. Ryndyk
Dr. rer. nat. habil.