QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems.
[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] 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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