First-principles simulation software for nanoscience
QuantumWise software is used to model the electronic structure of molecules, crystals, and surfaces. It is distinguished by its unique capability to simulate electrical transport in nano-devices, and its ability to treat large-scale systems. The QuantumWise platform is based on an open architecture which integrates a powerful scripting language with a GUI platform. The software is actively used in a wide range of application areas such as: 
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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