Atomistix Toolkit 2008.02.1 Linux64为TranSIESTA-C软件的自然省级软件,用于虚拟纳米实验室复杂材料结构的建模与仿真分析.

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Atomistix ToolKit (ATK)  200802.1 Linux64 is designed to help you understand and improve the functionality of nanoscale systems. The modeling platform can be used to calculate electrical properties of nanostructures coupled to semi-infinite electrodes under a finite bias voltage (so-called two-probe systems). Typical systems include

• Tunnel junctions and interfaces (e.g. magnetic memory devices)
• Molecules and nanotubes coupled to metal surfaces
   
• A molecule inserted in a linear atomic wire

In addition, Atomistix ToolKit can be used for conventional electronic structure simulations, including spin-polarized calculations and optimized atomic geometries, of periodic and isolated systems.

Understanding the behavior of nanoscale devices is not trivial. A single atom out of place may dramatically improve, or destroy, the device functionality in ways that experiments cannot predict.

This is where modeling enters. Analyzing the atomic-scale properties by computer simulations makes it possible to limit and to tailor the experiments needed to develop a working device. Since physical experiments, especially at the nanoscale, are associated with considerable costs, Atomistix ToolKit provides an effective way to do business.