Atomistix ToolKit (ATK) is a commercial software for atomic-scale
modeling and simulation of
nanosystems
ThTechnology Roadmap for Productive Nanosystemsdefines "productive nanosystems" as functional nanoscale systems that make atomically-specified structures and devices under programmatic control, i.e., they perform atomically precise manufacturing ...
. The software was originally developed by
Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. QuantumWise was then acquired by
Synopsys
Synopsys is an American electronic design automation (EDA) company that focuses on silicon design and verification, silicon intellectual property and software security and quality. Products include tools for logic synthesis and physical desig ...
in 2017.
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
A ''siesta'' (from Spanish, pronounced and meaning "nap") is a short nap taken in the early afternoon, often after the midday meal. Such a period of sleep is a common tradition in some countries, particularly those in warm-weather zones. The ...
.
Features
Atomistix ToolKit combines
density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-bo ...
with non-equilibrium
Green's functions
In mathematics, a Green's function is the impulse response of an inhomogeneous linear differential operator defined on a domain with specified initial conditions or boundary conditions.
This means that if \operatorname is the linear differenti ...
for
first principles
In philosophy and science, a first principle is a basic proposition or assumption that cannot be deduced from any other proposition or assumption.
First principles in philosophy are from First Cause attitudes and taught by Aristotelians, and nu ...
electronic structure
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Elec ...
and transport calculations of
*electrode—nanostructure—electrode systems (two-probe systems)
*
molecules
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and bioc ...
*periodic systems (bulk
crystals
A crystal or crystalline solid is a solid material whose constituents (such as atoms, molecules, or ions) are arranged in a highly ordered microscopic structure, forming a crystal lattice that extends in all directions. In addition, macros ...
and
nanotubes)
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
Python-based
NanoLanguage scripting environment
See also
*
Atomistix Virtual NanoLab — a graphical user interface
*
NanoLanguage
*
Atomistix
*
Quantum chemistry computer programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DF ...
*
Molecular mechanics programs
References
External links
QuantumWise web site
Nanotechnology companies
Computational science
Computational chemistry software
Physics software
Density functional theory software
Computational physics
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