Atomistix ToolKit

Atomistix ToolKit (ATK) is a commercial software, developed by Atomistix A/S, for atomic-scale modeling and simulation of nanosystems. 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.

Features
Atomistix ToolKit combines density functional theory with non-equilibrium Green's functions for first principles electronic structure and transport calculations of
 * electrode&mdash;nanostructure&mdash;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