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]
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
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