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Atomistix ToolKit (ATK)

Atomistix ToolKit (ATK) is a general-purpose atomic-scale modeling platform developed by Quantumwise, which combines a wide range of methods and models, including DFT, semi-empirical models, and classical potentials. It is used to calculate electronic structures, compute transport properties of nanoscale devices using non-equilibrium Green’s function (NEGF) formalism, and perform molecular dynamics calculations.
License: Commercial License
OS: Linux and Windows
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