Atomistix ToolKit
Encyclopedia
Atomistix
ToolKit (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 A/S 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 and McDCal, employing localized basis sets as developed in SIESTA
.
with non-equilibrium Green's functions for first principles
electronic structure and transport calculations of
The key features are
Atomistix
Atomistix A/S was a software company developing tools for atomic scale modelling. It was headquartered in Copenhagen, Denmark, with a subsidiary for Asia Pacific in Singapore and for the Americas in California...
ToolKit (ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems
Nanotechnology
Nanotechnology is the study of manipulating matter on an atomic and molecular scale. Generally, nanotechnology deals with developing materials, devices, or other structures possessing at least one dimension sized from 1 to 100 nanometres...
. The software was originally developed by Atomistix
Atomistix
Atomistix A/S was a software company developing tools for atomic scale modelling. It was headquartered in Copenhagen, Denmark, with a subsidiary for Asia Pacific in Singapore and for the Americas in California...
A/S, and was later acquired by QuantumWise A/S 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 and McDCal, employing localized basis sets as developed in SIESTA
SIESTA (computer program)
SIESTA is an original method and a software implementation for performing electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids....
.
Features
Atomistix ToolKit combines density functional theoryDensity functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
with non-equilibrium Green's functions for first principles
First principles
In philosophy, a first principle is a basic, foundational proposition or assumption that cannot be deduced from any other proposition or assumption. In mathematics, first principles are referred to as axioms or postulates...
electronic structure and transport calculations of
- electrode—nanostructure—electrode systems (two-probe systems)
- molecules
- periodic systems (bulk crystals and nanotubesCarbon nanotubeCarbon nanotubes are allotropes of carbon with a cylindrical nanostructure. Nanotubes have been constructed with length-to-diameter ratio of up to 132,000,000:1, significantly larger than for any other material...
)
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 PythonPython (programming language)Python is a general-purpose, high-level programming language whose design philosophy emphasizes code readability. Python claims to "[combine] remarkable power with very clear syntax", and its standard library is large and comprehensive...
-based NanoLanguageNanoLanguageNanoLanguage is a scripting interface built on top of the interpreted programming language Python, and is primarily intended for simulation of physical and chemical properties of nanoscale systems.- Introduction :...
scripting environment
See also
- Atomistix Virtual NanoLabAtomistix Virtual NanoLabAtomistix Virtual NanoLab is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices. Virtual NanoLab is developed and sold commercially by QuantumWise A/S.- Features :...
— a graphical user interface - NanoLanguageNanoLanguageNanoLanguage is a scripting interface built on top of the interpreted programming language Python, and is primarily intended for simulation of physical and chemical properties of nanoscale systems.- Introduction :...
- AtomistixAtomistixAtomistix A/S was a software company developing tools for atomic scale modelling. It was headquartered in Copenhagen, Denmark, with a subsidiary for Asia Pacific in Singapore and for the Americas in California...
- Quantum chemistry computer programsQuantum chemistry computer programsQuantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock and some post-Hartree–Fock methods. They may also include density functional theory , molecular mechanics or semi-empirical quantum...
- Molecular mechanics programs