Atomistix ToolKit

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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]


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

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[edit]


  1. ^
  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[edit]