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 following the Atomistix bankruptcy.[1] QuantumWise was then acquired by Synopsys in 2017.[2]

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] Physical Review B 65, 165401 (2002).</ref> and McDCal,[4] employing localized basis sets as developed in SIESTA.[5]


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 alsoEdit


  1. ^ "QuantumATK Atomic-Scale Modeling for Semiconductor & Materials".
  2. ^
  3. ^ Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo; Taylor, Jeremy; Stokbro, Kurt (2002). "Density-functional method for nonequilibrium electron transport". Physical Review B. 65 (16): 165401. arXiv:cond-mat/0110650. Bibcode:2002PhRvB..65p5401B. doi:10.1103/PhysRevB.65.165401.
  4. ^ Taylor, Guo, and Wang, "Ab initio modeling of quantum transport properties of molecular electronic devices", Physical Review B 63, 245407 (2001).
  5. ^ 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 linksEdit