Quantumwise Atomistix Toolkit v11.2.2.3069

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 Hckel. 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!