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Quantum wise Virtual NanoLab (VNL)

張貼者:2010年6月11日 下午12:33service orderble   [ eddie liu 已於 2011年5月10日 下午8:14 更新 ]
Virtual NanoLab提供直觀且廣泛的計算工具,以得到納米裝置(器件)的各種性質的認識與理解。 這些工具是通過多種數字計算的尺度來模擬的。 整個工作流程設計成像真實的實驗過程一樣,允許用戶通過原子論建模來建立虛擬的實驗,可以進行幾何構建、電子機構和電子性質的計算。所有操作都在友好的圖形界面下進行。

Virtual NanoLab能夠用來研究各種體系內的電子結構和電子遷移,包括分子、週期性體系(碳納米管、晶體、表面)和雙探測體系。 其理論基礎是理論物理、量子化學和電子遷移理論。 計算方法採用半經驗方法,和從頭計算方法。 Virtual NanoLab在算法上的獨特之處在於能夠處理有電子電流通過的開體系上,因此它可以計算納米尺度的傳輸裝置的發射光譜和電流-電壓性質,這些裝置包括:金屬-分子-金屬,金屬-碳納米管-金屬,碳納米管-分子-碳納米管以及其他多種體系。

Virtual NanoLab 的數字引擎是Atomistix Tool Kit (ATK),一套優秀的電子結構方法。 ATK的基礎是非平衡格林函數技術和密度泛函理論,是TranSIESTA-C的重大更新,採用了一種當今最精確有效的DFT方法。
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開發商:QuantumWise A/S
更新日期:2011/05/11
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主要性質:

分子、晶體和雙探測體系的自洽DFT描述;
採用非平衡格林函數技術;
雙探測體系的發射光譜和態密度的計算;
雙探測體系的電流-電壓性質的計算;
分子軌道、Bloch態、電子密度和有效勢的計算;
晶體和雙探測體系的K-點取樣;
數值基組和贗勢的數據庫。

功能:
對有限偏壓下的開放體系進行自洽DFT計算;
電子傳輸係數和本徵信道;
與傳輸方向正交的周期邊界條件;
對於NEGF計算新的計算有效設計;
電流和非平衡力的計算;
散射態和分子軌道的三維圖像;
LDA和GGA交換相關函數;
原子位置的鬆弛;
贗勢和基組數據庫。

Virtual NanoLab 軟件為以下體系的第一原理模擬提供了新的可能:
納米電子
分子設備
MOS結構
界面
納米管
生物分子
場的散發
自旋遷移
接觸電阻
電遷移
AC遷移模擬
混合設備
STM模擬



SrTio3
Atomistix A/S was a software company developing tools for atomic scale modelling. It was headquartered in Copenhagen, Denmark, with a subsidiary for Asia Pacific in Singapore and for the Americas in California. In September 2008 Atomistix A/S went bankrupt, but in December 2008 the newly founded company QuantumWise announced[1] that they had acquired all assets from the Atomistix estate and would continue the development and marketing of the products Atomistix ToolKit and Atomistix Virtual NanoLab.

he company was founded in October 2003 by Dr. Kurt Stokbro, Dr. Jeremy Taylor and Dr. Thomas Magnussen. Dr. Stokbro and Dr. Taylor are co-authors on the article [1] introducing the electron transport method and program TranSIESTA (based on the SIESTA program [2]) for academic research. This method, and methods used in Dr. Taylor Ph.D. research, was the starting point for Atomistix first product, TranSIESTA-C. The C refers to the program being written in the C programming language as opposed to Fortran in which TranSIESTA was written. This code had been completely reengineered and further developed into the commercial products marketed by the company today.

Since the very beginning the company had been working in close collaboration with the Nano-Science Center at the Niels Bohr Institute of Copenhagen University, to enhance the product development, and had instituted cooperations with leading nanotechnology centers, experts and private companies around the world.
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