Atomistix ToolKit (ATK) is a software package that offers unique capabilities for simulating nanostructures on the atomic scale
NEGF simulations to study transport properties like I-V characteristics of nanoelectronic devices
Powerful combination of DFT, semi-empirical tight-binding, classical potentials in the same package
Advanced graphical user interface for building complicated structures like interfaces and transport systems
Plugin-based platform which can interface with external codes
Python scripting interface
The software is used by over 150 research groups at leading universities, government labs, and companies around the world, in a wide range of application areas. Since 2006, more than 600 scientific articles have been published using ATK. With its graphical user interface, ATK is also an ideal tool for teaching basic concepts of nanotechnology, solid state physics, etc.
Watch a demo calculation with ATK! (click player to enlarge)
The QuantumWise modeling platform allows users to simulate physical experiments and analyze the behavior of nanoscale systems.
The user-friendly design allows scientists and engineers to take advantage of state-of-the-art atomic-scale modeling without requiring a detailed knowledge of the underlying theory or the numerical techniques used in the calculations.
Based on an open architecture which integrates a powerful scripting language with a graphical user interface, ATK is a comprehensive platform for studies in nanoelectronics, using methods that range from both accurate quantum-mechanical first-principles and fast semi-empirical methods to classical potentials for very fast geometry optimizations and molecular dynamics calculations.
A special focus is placed on treating large-scale systems, with several thousand atoms. Moreover, ATK includes a very advanced electrostatic model to allow realistic simulations of nanoscale transistor structures.
ATK also offers basic electronic structure calculations, including geometry optimization, of molecules and periodic structures like bulk crystals, nanotubes, slabs, etc.
Ballistic quantum transport through a nanoscale system under an applied finite bias voltage
Electronic structure of molecules (energy spectrum, etc), and carbon nanotubes, bulk crystals, nanowires, etc (e.g. band structure)
Optimized atomic geometries
Atomistix ToolKit (ATK) is the numerical engine that performs all calculations. The implemented modeling techniques include density-functional theory and non-equilibrium Green's functions and are a further development of the TranSIESTA-C code. The user interacts with ATK via a Python-based scripting environment called NanoLanguage. The extendable functionality makes NanoLanguage an ideal tool for automating simulation series where physical and numerical parameters are to be optimized.
The main features of ATK include
Calculate transport properties under finite bias
Transmission spectrum (energy and k-point resolved)
Current & conductance
Tunneling magneto-resistance & spin-torque transfer
Heterogeneous electrodes in transport systems (allows for simulation of e.g. metal/nanotube interfaces)
Support for large-scale simulations (over 1,000 atoms)
Parallelized code, optimized for transport calculations
Virtual NanoLab (VNL) is the user-friendly graphical interface where you design atomic configurations and generate input scripts using interactive tools. VNL is fully integrated with NanoLanguage and even supports drag-and-drop of Python code for maximal flexibility and interoperability.
Build complex structures (molecules, periodic systems, and transport systems) with a few mouse clicks
Generate NanoLanguage scripts ready to be executed by ATK
Visualize atomic geometries and calculated physical quantities in 3D