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 ...

ToolKit (ATK) is a commercial software for atomic-scale

modeling A model is an informative representation of an object, person or system. The term originally denoted the plans of a building in late 16th-century English, and derived via French and Italian ultimately from Latin ''modulus'', a measure. Models c ...

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 manufacturi ...

. The software was originally developed by

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 design ...

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-body ...

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 differential ...

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 nuan ...

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. Electro ...

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 bioche ...

*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, macrosc ...

and

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 ...

) 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 Python may refer to: Snakes * Pythonidae, a family of nonvenomous snakes found in Africa, Asia, and Australia ** ''Python'' (genus), a genus of Pythonidae found in Africa and Asia * Python (mythology), a mythical serpent Computing * Python (pro ...

-based

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 ...

scripting environment

References

External links

QuantumWise web site
Nanotechnology companies Computational science Computational chemistry software Physics software Density functional theory software Computational physics {{chem-software-stub

Features

See also

References

External links