Integrated open software suite for nanoscale modeling
The new version
The new version will be based on regular CP2K version (cp2k.org).
The old version 1.03
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.
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Contact
Dmitry A. Ryndyk
Dr. rer. nat. habil.
ryndyk.de
dmitry.ryndyk()tu-dresden.de
News
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18.01.2020
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New TraNaS OpenSuite version 1.03 is presented in January 2020.
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18.01.2019
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New DFTB+XT version 1.02 is presented in January 2019.
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01.05.2018
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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.
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18.01.2018
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The first version 1.01 of the DFTB+XT package is presented in January 2018.
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