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| title | chunk | source | category | tags | date_saved | instance |
|---|---|---|---|---|---|---|
| Atomistix ToolKit | 1/1 | https://en.wikipedia.org/wiki/Atomistix_ToolKit | reference | science, encyclopedia | 2026-05-05T12:13:27.972006+00:00 | kb-cron |
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. 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.
== Features == Atomistix ToolKit combines density functional theory with non-equilibrium Green's functions for first principles electronic structure and transport calculations of
electrode—nanostructure—electrode systems (two-probe systems) molecules periodic systems (bulk crystals and nanotubes) The key features are
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
== References ==
== External links == QuantumWise web site