Atomistix ToolKit

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QuantumATK (formerly Atomistix ToolKit or 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

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

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