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. In September 2008 Atomistix A/S wen ...
Virtual NanoLab (VNL) 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. 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 design ...
in 2017.
Features
With its graphical interface, Virtual NanoLab provides a user-friendly approach to atomic-scale modeling. The software contains a set of interactive instruments that allows the user to design
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 manufacturi ...
, to set up and execute numerical calculations, and to visualize the results.
Samples such as
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 bioche ...
,
nanotubes
file:Chiraltube.png, A scanning tunneling microscopy image of a single-walled carbon nanotube
file:Kohlenstoffnanoroehre Animation.gif, Rotating single-walled zigzag carbon nanotube
A carbon nanotube (CNT) is a tube made of carbon with diameters ...
,
crystalline systems, and two-probe systems (i.e. a nanostructure coupled to two electrodes) are built with a few mouse clicks.
Virtual NanoLab contains a 3D visualization tool, the Nanoscope, where atomic geometries and computed results can be viewed and analyzed. One can for example plot
Bloch functions of nanotubes and
crystal
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 ...
s,
molecular orbital
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding ...
s,
electron densities, and effective potentials.
The numerical engine that carries out the actual simulations is
Atomistix ToolKit 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 following the Atomistix bankruptcy. QuantumWise w ...
, which 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-body ...
and 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 differential ...
to
ab initio
''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning").
Etymology
Circa 1600, from Latin, literally "from the beginning", from ab ...
electronic-structure and transport calculations. Atomistix ToolKit is developed from the academic codes TranSIESTA and McDCal.
See also
*
Atomistix ToolKit 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 following the Atomistix bankruptcy. QuantumWise w ...
*
NanoLanguage NanoLanguage 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
Over the years, several electron ...
*
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. In September 2008 Atomistix A/S wen ...
References
External links
QuantumWise web site
Nanotechnology companies
Computational science
Computational chemistry software
Physics software
Density functional theory software
Software that uses Qt
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