QuantumWise logoQuantumWise A/S is announcing a new release of its software package for atomic-scale simulations of nanoscale electronic and spintronic devices, Atomistix ToolKit (ATK). This code is able to compute electronic structure and transport properties (e.g. I-V characteristics) of nanoscale structures such as nanotubes, graphene, molecular electronics devices, magnetic tunnel junctions and other magnetic system, interface structures, nanowires, etc.

Based on semi-empirical methods, the newly released package extends the company's modeling platform, which already comprises a density-functional theory (DFT) method, to allow faster simulations of larger structures (>1,000 atoms). The new model also offers a better description of semiconducting materials.

Moreover, a new electrostatic model is introduced, which supports inclusion of an arbitrary configuration of dielectric and metallic regions. These gates are described fully self-consistently electrostatically, and this allows for a realistic multi-scale simulation of nanoscale transistor structures.

The QuantumWise platform is based on an open architecture which integrates a Python-based scripting language, NanoLanguage, with a graphical user interface, Virtual NanoLab. The new release extends this platform by including support also for GPAW, an external grid-based DFT code specifically designed for applications within catalysis and surface science.