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Quantumwise Atomistix Toolkit v11.2.2.3069 X64 英文正式版(納米模擬軟體)
關掉主程式,破解檔放置於crack夾內,請將破解檔複製於主程式的安裝目錄內既可破解
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式. 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
子結構計算程式包的基礎上根據現代軟體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體, 它的前身是TranSIESTA-C. 基於密度泛函理論, ATK實現了贗勢
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係數等等. 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週期性的體系. 另外ATK也採用非常有效
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.
The most noticeable capability in ATK is the transport
module, which can compute the ballistic coherent tunneling
current in a nanoscale device structure, via the use of a
non-equillibrium Green's function (NEGF) formalism. Since
it is also necessary to have an accurate description of the
electronic structure, ATK also comprises methods for this.
In fact, two different ones: density-functional theory
(DFT) and extended H點kel. In addition, the latest version
(11.2) includes a module with classical potentials for
geometry optimizations and molecular dynamics calculations.
ATK is thus a powerful general-purpose engine for both
electronic structure and transport calculations in many
kinds of atomic-scale systems.
Below is a detailed list of the basic features of Atomistix
ToolKit (ATK). Note that via the Python scripting interface
and plug-ins to the graphical user interface, users can
also add new features to the platform themselves, or
combine existing features into a complex workflow.
Some links in the list below point to additional
information in the ATK Reference Manual, which is also a
good resource to find out more about the capabilities of
the software.
Also, don't forget that ATK contains a graphical user
interface, Virtual NanoLab, with its own set of features!
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