# 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]}

## FeaturesEdit

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 alsoEdit

- Atomistix Virtual NanoLab — a graphical user interface
- NanoLanguage
- Atomistix
- Quantum chemistry computer programs
- Molecular mechanics programs

## ReferencesEdit

**^**"QuantumATK Atomic-Scale Modeling for Semiconductor & Materials".**^**https://news.synopsys.com/2017-09-18-Synopsys-Strengthens-Design-Technology-Co-Optimization-Solution-with-Acquisition-of-QuantumWise**^**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.**^**Taylor, Guo, and Wang, "Ab initio modeling of quantum transport properties of molecular electronic devices", Physical Review B**63**, 245407 (2001).**^**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).