Atomistix ToolKit
Atomistix ToolKit is a further development of TranSIESTA-C, which in turn in based on the technology, models, and algorithms developed in the academic codes TranSIESTA,[3] and McDCal,[4] employing localized basis sets as developed in SIESTA.[5]
Features
Atomistix ToolKit combines
- electrode—nanostructure—electrode systems (two-probe systems)
- molecules
- periodic systems (bulk crystals and nanotubes)
The key features are
- Calculation of transport properties of two-probe systems under an applied bias voltage
- Calculation of energy spectra, wave functions, electron densities, atomic forces, effective potentials etc.
- Calculation of spin-polarized physical properties
- Geometry optimization
- A Python-based NanoLanguage scripting environment
See also
- Atomistix Virtual NanoLab — a graphical user interface
- NanoLanguage
- Atomistix
- Quantum chemistry computer programs
- Molecular mechanics programs
References
External links
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