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 is 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
- electrode—nanostructure—electrode systems (two-probe systems)
- molecules
- periodic systems (bulk crystals and nanotubes)
- 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
- Atomistix Virtual NanoLab — a graphical user interface
- NanoLanguage
- Atomistix
- Quantum chemistry computer programs
- Molecular mechanics programs
External links
References
- QuantumATK Atomic-Scale Modeling for Semiconductor & Materials^
- Synopsys Strengthens Design-Technology Co-Optimization Solution with Acquisition of QuantumWise^
- Mads Brandbyge, José-Luis Mozos, Pablo Ordejón, Jeremy Taylor, Kurt Stokbro. Density-functional method for nonequilibrium electron transport Physical Review B, 2002^