資料介紹

世界上第一套結合NEGF (Non Equilibrium Greens Functions)和電子密度泛函數理論DFT(Density Functional Theory)做電子結構及電性計算，並使用物理基本原理，計算奈米級元件的電特性軟件。
QuantumWise模擬范例：
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)是一個能模擬納米結構體系和納米器件的電學性質和量子輸運性質的第一性原理電子結構計算程序. 對於所模擬的納米器件的電極, 它可以是納米管或金屬. 對於所模擬的納米結構體系, 它可以是兩種不同材料形成的界面區, 或界於兩個金屬表面之間的分子. ATK是由Atomistix公司在McDCal、SIESTA和TranSIESTA等電子結構計算程序包的基礎上根據現代軟件工程原理開發出來的第一個商用的模擬電子輸運性質的大型計算軟件, 它的前身是TranSIESTA-C. 基於密度泛函理論, ATK實現了赝勢法和原子軌道線性組合方法等現代電子結構計算方法. 在此基礎上, 它利用非平衡格林函數方法來處理納米器件在外置偏壓下的電子輸運性質. 因此它能處理納米器件中的兩個電極具有不同化學勢時的情況, 能計算納米器件在外置偏壓下的電流、穿過接觸結的電壓降、電子透射波和電子的透射系數等等. ATK也實現了自旋極化的電子結構計算方法, 因此它也可以處理納米器件中相關的磁性和自旋輸運問題. 除此之外, ATK也能進行傳統的電子結構計算, 處理孤立的分子體系和具有周期性的體系. 另外ATK也采用非常有效和穩定的算法來精確地計算原子所受的力並優化體系的幾何結構.

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/

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