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 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] and McDCal,[4] employing localized basis sets as developed in SIESTA.[5]

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[]

References[]

  1. ^ "QuantumATK Atomic-Scale Modeling for Semiconductor & Materials".
  2. ^ "Synopsys Strengthens Design-Technology Co-Optimization Solution with Acquisition of QuantumWise".
  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. S2CID 44943573.
  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 links[]

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