Atomistix Virtual NanoLab
Encyclopedia
Atomistix
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.
, to set up and execute numerical calculations, and to visualize the results.
Samples such as molecules, nanotubes
, 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
s, molecular orbital
s, electron densities
, and effective potentials.
The numerical engine that carries out the actual simulations is Atomistix ToolKit
, which combines density functional theory
and non-equilibrium Green's functions to ab initio
electronic-structure and transport calculations. Atomistix ToolKit is developed from the academic codes TranSIESTA and McDCal.
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...
Virtual NanoLab (VNL) is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices
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...
. Virtual NanoLab is developed and sold commercially by QuantumWise A/S.
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 nanosystemsNanotechnology
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...
, to set up and execute numerical calculations, and to visualize the results.
Samples such as molecules, nanotubes
Carbon nanotube
Carbon 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...
, crystalline systems
Crystal
A crystal or crystalline solid is a solid material whose constituent atoms, molecules, or ions are arranged in an orderly repeating pattern extending in all three spatial dimensions. The scientific study of crystals and crystal formation is known as crystallography...
, 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
Bloch wave
A Bloch wave or Bloch state, named after Felix Bloch, is the wavefunction of a particle placed in a periodic potential...
of nanotubes and crystal
Crystal
A crystal or crystalline solid is a solid material whose constituent atoms, molecules, or ions are arranged in an orderly repeating pattern extending in all three spatial dimensions. The scientific study of crystals and crystal formation is known as crystallography...
s, molecular orbital
Molecular orbital
In chemistry, a molecular orbital is a mathematical function describing the 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 an electron in any specific region. The term "orbital" was first...
s, electron densities
Electron density
Electron density is the measure of the probability of an electron being present at a specific location.In molecules, regions of electron density are usually found around the atom, and its bonds...
, and effective potentials.
The numerical engine that carries out the actual simulations is Atomistix ToolKit
Atomistix ToolKit
Atomistix ToolKit 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....
, which combines density functional theory
Density 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...
and non-equilibrium Green's functions to ab initio
Ab initio
ab initio is a Latin term used in English, meaning from the beginning.ab initio may also refer to:* Ab Initio , a leading ETL Tool Software Company in the field of Data Warehousing.* ab initio quantum chemistry methods...
electronic-structure and transport calculations. Atomistix ToolKit is developed from the academic codes TranSIESTA and McDCal.