Atomistix ToolKit

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.^[1]

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^[2] and McDCal,^[3] employing localized basis sets as developed in SIESTA.^[4]

Features

Atomistix ToolKit combines density functional theory with non-equilibrium Green's functions for first principles electronic structure and transport calculations of

• 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

1. http://quantumwise.com/component/content/article/6-announcement-from-the-ceo
2. Brandbyge, Mozos, Ordejón, Taylor, and Stokbro, "Density-functional method for non-equilibrium electron transport", Physical Review B 65, 165401 (2002).
3. Taylor, Guo, and Wang, "Ab initio modeling of quantum transport properties of molecular electronic devices", Physical Review B 63, 245407 (2001).
4. 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).

External links

• QuantumWise web site