Atomistix Virtual Nanolab 奈米组件电性仿真软件可用来开展原子尺度上的数值
计算模拟，以「虚拟」实验方式，进行研究奈米结构。此软件是基于凝态物理、量
子化学和电子传输理论等领域十多年的研究成果而研制的，可以计算任意奈米结构
中原子或分子的位置及电子轨域。

特点:
- 针对开放系统在有限偏压状态下之自我一致性的 DFT 计算
- 电子传输系数以及传输固有通道
- 平行于输送方向的周期性边界条件
- 针对 NEGF 计算的新高效率计算结构
- 计算电子流与不平衡力
- 散射状态与分子轨道的 3D 影像
- LDA 与 GGA 交换-相关泛函数
- 原子位置的松弛现象
- 虚位能与基准组态数据库
- 分子动力学模拟

::::::English Description::::::

Virtual NanoLab (VNL) combines powerful atomic-scale modeling and NanoLanguage scripting in a user-friendly graphical interface.

• Build complex atomic structures with a few mouse clicks
• Generate NanoLanguage scripts
• Visualize atomic geometries and calculated physical quantities in 3D

Atomic-scale modeling is indispensable when it comes to simulating experiments and analyzing atomic-scale properties of nanoscale devices. The functionality of a nanoscale device is largely determined by the positions of individual atoms. It might change drastically if some atoms are replaced, added, or removed. Atomic-scale modeling makes you understand why your device works. Or why it doesn’t work!

Virtual NanoLab is based on Atomistix ToolKit (ATK) and gives access to state-of-the-art modeling techniques, including non-equilibrium Green’s function and density-functional-theory (DFT) methods. With automatic script generation these techniques are simple and intuitive to use whether or not you are an expert in quantum chemistry and electronic-structure calculations.

Compared with physical experiments, nanoscale modeling is cheap and efficient. Using modeling prior to, or in combination with, practical laboratory work accelerates the development by limiting the time-consuming trial-and-error experimentation. Possible problems can be detected and solved before the device is even fabricated.