Atomistix ToolKit (ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise A/S following the Atomistix bankruptcy.
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 and McDCal, employing localized basis sets as developed in SIESTA.
- electrode—nanostructure—electrode systems (two-probe systems)
- 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
- Atomistix Virtual NanoLab — a graphical user interface
- Quantum chemistry computer programs
- Molecular mechanics programs
- Brandbyge, Mozos, Ordejón, Taylor, and Stokbro, "Density-functional method for non-equilibrium electron transport", Physical Review B 65, 165401 (2002).
- Taylor, Guo, and Wang, "Ab initio modeling of quantum transport properties of molecular electronic devices", Physical Review B 63, 245407 (2001).
- Soler, Artacho, Gale, García, Junquera, Ordejón, and Porta, "The SIESTA method for ab initio order-N materials simulation", J. Phys.:Condensed Matter 14, 2745-2778 (2002).