Atomistix ToolKit


Atomistix ToolKit 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.
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, Physical Review B 65, 165401. 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
The key features are