42 lines
1.6 KiB
Markdown
42 lines
1.6 KiB
Markdown
---
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title: "Atomistix ToolKit"
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chunk: 1/1
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source: "https://en.wikipedia.org/wiki/Atomistix_ToolKit"
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category: "reference"
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tags: "science, encyclopedia"
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date_saved: "2026-05-05T12:13:27.972006+00:00"
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instance: "kb-cron"
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---
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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. QuantumWise was then acquired by Synopsys in 2017.
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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, and McDCal, employing localized basis sets as developed in SIESTA.
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== Features ==
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Atomistix ToolKit combines density functional theory with non-equilibrium Green's functions for first principles electronic structure and transport calculations of
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electrode—nanostructure—electrode systems (two-probe systems)
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molecules
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periodic systems (bulk crystals and nanotubes)
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The key features are
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Calculation of transport properties of two-probe systems under an applied bias voltage
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Calculation of energy spectra, wave functions, electron densities, atomic forces, effective potentials etc.
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Calculation of spin-polarized physical properties
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Geometry optimization
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A Python-based NanoLanguage scripting environment
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== See also ==
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Atomistix Virtual NanoLab — a graphical user interface
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NanoLanguage
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Atomistix
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Quantum chemistry computer programs
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Molecular mechanics programs
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== References ==
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== External links ==
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QuantumWise web site |