SMEAGOL: Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes

该项目旨在为未来的纳米器件提供新的从头计算模拟能力。这项研究建立在最近宣布的量子传输代码“SMEAGOL”（原子生成轨道景观中的自旋和分子电子学）的基础上。能够以整体方式处理设备及其接触的原子代码的开发非常及时。半导体工业已经进入纳米级世界，因为临界尺寸低于100 nm的晶体管现已投入生产。ITRS路线图表明，40岁的摩尔定律将继续保持另一个十年，45纳米技术节点在2010年上线，22纳米节点在2016年，晶体管密度约为12亿/平方厘米。然而，到这个时候，沟道长度将在9 nm左右，CMOS路线图预计将结束。这些预测在短期内是保守的，因为它们考虑到了当前的工业发展。另一方面，从长远来看，即在2010年之后，它们变得越来越不可靠，因为它们依赖于开发具有所需精度的未知制造技术的能力。2006年，Lambert代表欧洲科学基金会和欧盟未来和新兴技术（FET）部门领导了两个纳米电子学前瞻性研究。他的报告可在FET网站ftp://ftp.cordis.europa.eu/pub/ist/docs/fet/strat-2.pdf上查阅，现在是FP 7 FET公开呼叫纳米级ICT设备和系统（FET 1主动倡议）http://cordis.europa.eu/ist/fet/ie-jan07.htm的一部分。该报告提出了未来10-15年欧洲纳米电子学和纳米技术研究的战略愿景。它还强调了对全新原子模拟工具的需求，这些工具不仅描述了纳米级器件的电子特性，而且有可能与更高级别的系统设计方法集成。这些从头算模拟工具应该能够描述通过候选设备，如碳纳米管，单分子，原子线，量子点，量子线和2DEG的运输。它们还应该能够描述候选信息载体，例如电荷、自旋、光子、声子、原子、分子、机械状态、材料相和量子相。理想情况下，它们还应该能够生成模型和抽象库来表示纳米构建块，这些构建块可以输入到更高级别的系统设计工具中。下文概述的提议所产生的能力的增加将使SMEAGOL能够满足几乎所有这些要求。

This project is aimed at delivering new ab initio simulation capabilities for future nanoscale devices. The proposed research builds on a recently-announced quantum transport code 'SMEAGOL' (Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes). The development of an atomistic code able to treat devices and their contacts in a holistic manner is extremely timely. The semiconductor industry has already entered the nano-scale world, since transistors with critical dimensions below 100 nm are now in production. The ITRS Roadmap suggests that the 40 year-old Moore's law will continue hold for another ten years, with a 45 nm technology node coming on line in 2010 and a 22 nm node in 2016 with transistor densities around 1.2 billions/cm2. However by this time, channel lengths would be around 9 nm and the CMOS roadmap is expected to come to an end. These predictions are conservative for short term, since they take into account current industrial developments. On the other hand, for the longer term, i.e. after 2010, they become less and less reliable, since they depend on the ability to develop unknown manufacturing techniques with the required accuracy. During 2006, Lambert led two Forward Looks in Nanoelectronics, on behalf of the European Science Foundation and the EU Future and Emerging Technologies (FET) Unit. His report is available on the FET web site ftp://ftp.cordis.europa.eu/pub/ist/docs/fet/strat-2.pdf and now forms part of the FP7 FET Open Call Nano-scale ICT devices and systems (a FET1 Proactive Initiative) http://cordis.europa.eu/ist/fet/ie-jan07.htm . This report lays out a strategic vision for the future of European research in Nanoelectronics and Nanotechnology on a 10-15 year timescale. It also highlights the need for radically-new atomistic simulation tools, which not only describe electronic properties of nanoscale devices, but also have the potential to integrate with higher-level, system-design methodologies. These ab initio simulation tools should be capable of describing transport through candidate devices such as carbon nanotubes, single molecules, atomic wires, quantum dots, quantum wires and 2DEGs. They should also be capable of describing candidate information carriers, such as charge, spin, photons, phonons, atoms, molecules, mechanical state, material phase and quantum phase. Ideally they should also be capable of generating libraries of models and abstractions to represent the nano building blocks, which feed into higher-level system-design tools. The increased capability generated by the proposal outlined below will allow SMEAGOL to satisfy almost all of these requirements.