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[交流] ATK Workshop·China·2009

北京宏剑公司

ATK Workshop·China·2009

时间：2009年3月30日上午9：00

地点：国家纳米科学中心二楼会议室·北京

报告人：Dr. Kurt Stokbro

数值计算和器件仿真已经成为当今纳米科学研究，尤其是纳米器件研究的重要组成部分，其重要性越来越得到广大研究者的认同。通过模拟和计算来弥补实验测量的不足，这可以有效地协助纳米领域科研工作者更深入地了解纳米系统的本征特性和真实行为。

ATK（Atomistix ToolKit）软件是目前唯一可以计算纳米结构体系和器件装置输运性质的商业化软件，由北京宏剑公司提供专业的售后技术支持服务，为纳米科研领域研究者提供了一个强大的计算模拟工具。

此次报告特邀ATK软件主要研发者之一Kurt Stokbro教授介绍该软件系统的计算原理和特性，以及最新的应用范例。目的是面向广大实验和理论工作者，就基于第一原理和半经验模拟方法在纳米结构和纳米器件性质的预测和理解方面进行深层次的介绍和交流。

在此，北京宏剑公司诚挚地邀请各位新老用户及各科研院所、高等院校业界同仁交流和指导！

北京宏剑公司

2009-3-23

*国家纳米科学中心地址：北京海淀中关村北一街2号

workshop详情请见附件(about the talk, speaker & software)。
Talk Abstract
Using Ab initio and semi-empirical modelling to assist both theoreticians and
experimentalist in predicting and understanding the behaviour of nanoscale devices.
As the dimensions of electronic devices are rapidly decreasing, there is a need for a new generation of modeling tools that can accurately calculate the electrical properties of devices where atomic scale details and quantum effects are important.
A promising framework for such calculations is density functional theory within the nonequilibrium Green's function formalism (NEGF-DFT) [1,2]. In this presentation we present the basic framework and applications of the formalism. In addition, for the formalism to be applied in semiconductor device modeling it needs to be able to handle many thousands of atoms. We discuss new developments and future aspects [3,4] of the method important for semiconductor device modeling; in particular we show that for important classes of systems the approach scales linearly with the system size.
Insights gained when modeling the electrical properties of nanoscale devices will be illustrated through the results obtained for Si Nanowire, spin dependent devices, leakage current through ultra thin oxide barriers and carbon based electronics (carbon nanotubes/graphene).
References:
1. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002)
2. K. Stokbro, J. of Physics Cond. Mat. 20, 064216 (2008).
3. H. H. B. Søensen, P.C. Hansen, D.E.Petersen, S. Skelboe and K. Stokbro, Efficient wave function matching approach for quantum transport calculations, preprint http://xxx.lanl.gov/abs/0804.4306
4. D. E. Petersen et. al., A hybrid method for the parallel computation of Green's functions, Preprint.

About the Speaker
Dr. Kurt Stokbro
Summary of professional activities
 Entrepreneur and researcher with focus on atomic-scale simulations;
 Co-founder and CEO of Atomistix Aps, Atomistix Inc., QuantumWise A/S
 Organizer of research projects with total USD 5 million in funding;
 Large network of researchers in academia and industry in Europe, USA and Asia.
 Formerly a Professor with the Copenhagen University, Denmark;
 Recognized researcher with 58 publications in refereed journals, >1500 citations and 28 invited talks at international conferences.
 Member of the scientific advisory board of IRC in Nanotechnology (University of Cambridge, University College London and the University of Bristol) and the scientific advisory board of Center for Atomic-scale Materials Design (CAMD), Technical University of Denmark.
 Participation in the modeling section of the International Technology Roadmap for Semiconductors (ITRS);
 Organizer of 3 conferences within atomic-scale simulations;

About the Software
First-principles simulation software for nanoscience
QuantumWise software is used to model the electronic structure of molecules, crystals, and surfaces. It is distinguished by its unique capability to simulate electrical transport in nanodevices, and its ability to treat large-scale systems. The software is actively used in a wide range of application areas such as:
•Molecular electronics
•Carbon nanotubes and graphene
•Nanowires
•Magnetic System
•Bulk and nanoscale semiconductors
•Surface electrochemistry
•Computational material science
The QuantumWise platform, based on an open architecture which integrates a powerful scripting language with a GUI platform consists of a core component called Atomistix ToolKit (ATK) and a user-friendly graphical interface called Virtual NanoLab. It provides simple and intuitive access to state-of-the-art atomic advanced modeling techniques such as nonequilibrium Green's functions (NEGF) and density functional theory (DFT) thus allowing the user to focus on the physical properties of the systems under investigation instead. Regardless if you are an expert in DFT or an experimentalist, the program provides intuitive and comprehensive tools making it possible to easily model the geometry, electronic structure and electrical properties of nanoscale system. For more information, kindly refer to www.hongcam.com.cn

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