First-principles simulation software for nanoscience
Atomistix ToolKit (ATK) from QuantumWise is a quantum-mechanical software package that offers unique capabilities for simulating electrical transport properties of nanodevices on the atomic scale. 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 both accurate first-principles and fast semi-empirical methods.
A special focus is placed on treating large-scale systems with upwards of 1,000 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.
The software is used by over 100 research groups at leading universities, government labs, and electronics companies around the world, in a wide range of application areas. Since 2006, over 250 scientific articles were published using ATK, and many new unique features are planned for release already during 2010.
Study
- Graphene
- Nanotubes
- Nanowires
- Magnetic Tunnel Junctions
- Molecular Electronics
- Spintronics
- High-k Dielectrics
- Three-Terminal Devices
- Single-Electron Transistors
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Calculate
- Electronic Structure
- I–V Curves
- Spin Current
- Schottky Barriers
- Conductance
- Contact Resistance
- Tunnel Magneto-Resistance
- Transistor Characteristics
- Charge Stability Diagrams
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Selected case studies:
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.
Calculate
- 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
- Scattering states
- Spin-polarized calculations
- 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
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