纳米模拟软件

世界上第一套结合NEGF (Non Equilibrium Greens Functions)和电子密度泛函数理论DFT(Density Functional Theory)做电子结构及电性计算，并使用物理基本原理，计算奈米级元件的电特性软件。
QuantumWise模拟范例：
Leakage current in M​​OS devices
Electron Scattering at interfaces,
Spintronics devices
Nanotube-metal interface
Effect of a gate potential on conductivity
Molecular electronic devi

Atomistix ToolKit (ATK)是一个能模拟纳米结构体系和纳米器件的电学性质和量子输运性质的第一性原理电子结构计算程序. 对于所模拟的纳米器件的电极, 它可以是纳米管或金属. 对于所模拟的纳米结构体系, 它可以是两种不同材料形成的界面区, 或界于两个金属表面之间的分子. ATK是由Atomistix公司在McDCal、SIESTA和TranSIESTA等电子结构计算程序包的基础上根据现代软件工程原理开发出来的第一个商用的模拟电子输运性质的大型计算软件, 它的前身是TranSIESTA-C. 基于密度泛函理论, ATK实现了赝势法和原子轨道线性组合方法等现代电子结构计算方法. 在此基础上, 它利用非平衡格林函数方法来处理纳米器件在外置偏压下的电子输运性质. 因此它能处理纳米器件中的两个电极具有不同化学势时的情况, 能计算纳米器件在外置偏压下的电流、穿过接触结的电压降、电子透射波和电子的透射系数等等. ATK也实现了自旋极化的电子结构计算方法, 因此它也可以处理纳米器件中相关的磁性和自旋输运问题. 除此之外, ATK也能进行传统的电子结构计算, 处理孤立的分子体系和具有周期性的体系. 另外ATK也采用非常有效和稳定的算法来精确地计算原子所受的力并优化体系的几何结构.

Atomistix ToolKit (ATK) from QuantumWise is a software package that offers unique capabilities for simulating electrical transport properties of nanodevices on the atomic scale. Based on an open architecture which integrates a powerful scripting language with a graphical user interface, ATK is a comprehensive platform for studies in nanoelectronics, using methods that range from both accurate quantum-mechanical first-principles and fast semi-empirical methods to classical potentials for very fast geometry optimizations and molecular dynamics calculations.

A special focus is placed on treating large-scale systems, with several thousand atoms. Moreover, ATK includes a very advanced electrostatic model to allow realistic simulations of nanoscale transistor structures. ATK also offers basic electronic structure calculations, including geometry optimization, of molecules and periodic structures like bulk crystals, nanotubes, slabs, etc.

The software is used by over 100 research groups at leading universities, government labs, and electronics companies around the world, in a wide range of application areas. Since 2006, over 300 scientific articles were published using ATK, and many new unique features are planned for release during 2011.

Study

Graphene
Nanotubes
Nanowires
Magnetic Tunnel Junctions
Molecular Electronics
Spintronics
High-k Dielectrics
Three-Terminal Devices
Single-Electron Transistors

Calculate

Electronic Structure
I–V Curves
Spin Current
Schottky Barriers
Conductance
Contact Resistance
Tunnel Magneto-Resistance
Transistor Characteristics
Charge Stability Diagrams

Homepage: http://www.quantumwise.com/

代码

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