---
title: "Atomistix ToolKit"
chunk: 1/1
source: "https://en.wikipedia.org/wiki/Atomistix_ToolKit"
category: "reference"
tags: "science, encyclopedia"
date_saved: "2026-05-05T12:13:27.972006+00:00"
instance: "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