The site of Dmitry A. Ryndyk

Theoretical and Computational Quantum Transport & Nanoscale Modeling

Many-body effects  •  Quantum materials  •  Nanoscale devices  •  Molecular nanosystems  •  Multiscale computational platform

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From quantum materials to nanoscale devices and biosystems

My research interest is focused on development of the theoretical and computational methods for quantum transport at nanosale and application to the following fields.

A) Quantum Materials. Challenging task is calculation of material parameters (mechanical, electrical, thermal, thermoelectrical, magnetic, etc.) from first principles. Especially important is quantum atomistic approach for modeling of new low-dimensional materials (“beyond graphene”).

B) Nanoscale Systems and Devices. New 1-10 nanometer size devices and especially devices based on novel quantum materials, require new computational methods for modeling.

C) Nonequilibrium Molecular Nanosystem. Modern research topics include the real-time modeling of systems in the range from molecular motors to biological systems at microscopic level.

Although the basic physical principles in these fields are well established, one should go far beyond simple models and methods to get relevant results for real systems. On the other hand, it is very promising to have such a “virtual lab” to model new materials and new devices and produce some guides for experiments.

TraNaS OpenSuite is the integrated open software suite for quantum and classical nanoscale modeling.
DFTB+XT is the core of TraNaS OpenSuite and stand-alone open software package for model and atomistic quantum transport at nanoscale, many-body nonequilibrium phenomena, material & device modeling.


Dmitry A. Ryndyk
Dr. rer. nat. habil.
Institute for Materials Science, TU Dresden


New DFTB+XT version 1.02 is presented.
New GitHub place for TraNaS OpenSuite development is now
Repositories are:
Textbook on Quantum Transport “Professor Dmitry A. Ryndyk is an expert on quantum transport theory and has taught classes on this subject … . This book has been developed from his course notes and is aimed at being a suitable advanced level textbook for master’s- and PhD-level students … . the book is useful for a graduate-level seminar class on nanoscale quantum transport and for self-study for experts working in this field. For those interested in nanoscale quantum transport, I recommend this book.” (Steven C. Moss, MRS Bulletin, Vol. 42 (1), January, 2017)

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 together with the development version of the DFTB+XT package
The first version 1.01 of the DFTB+XT package is presented in January 2018.