The most noticeable capability in ATK is the transport
module, which can compute the ballistic coherent tunneling
current in a nanoscale device structure, via the use of a
non-equillibrium Green's function (NEGF) formalism. Since
it is also necessary to have an accurate description of the
electronic structure, ATK also comprises methods for this.
In fact, two different ones: density-functional theory
(DFT) and extended HØckel. In addition, the latest version
(11.2. includes a module with classical potentials for
geometry optimizations and molecular dynamics calculations.
ATK is thus a powerful general-purpose engine for both
electronic structure and transport calculations in many
kinds of atomic-scale systems.
Below is a detailed list of the basic features of Atomistix
ToolKit (ATK). Note that via the Python scripting interface
and plug-ins to the graphical user interface, users can
also add new features to the platform themselves, or
combine existing features into a complex workflow.
Some links in the list below point to additional
information in the ATK Reference Manual, which is also a
good resource to find out more about the capabilities of
the software.
Also, don't forget that ATK contains a graphical user
interface, Virtual NanoLab, with its own set of features!
http://quantumwise.com/
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