QMHP: Quasiparticle Self-consistent GW Approximation as a Framework for ab initio Device Simulation

QMHP：准粒子自洽引力场近似作为从头设备仿真的框架

• 批准号: 0802216
• 负责人: Mark van Schilfgaarde
• 金额: $ 31.52万
• 依托单位: Arizona State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-07-01 至 2011-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0802216&HistoricalAwards=false
• 关键词: QMHP; Quasiparticle; Self; consistent; GW

The objective of this research is to extend a recently developed Quasiparticle self-consistent GWmethod (QSGW) to study quantum transport in molecular and nanoscale devices. Because QSGWis very accurate, it is uniquely situated as a framework around which a reliable ab initio theorycan be constructed. The full QSGW theory, however, is too expensive to be a practical enginefor device design?at least as originally implemented. The major focus of this work will threefoldfirst, to redesign a real-space version of QSGW theory, that should execute far more efficientlythan the standard implementation with essentially the same reliability; second to design physicallysound approximations to QSGW that are suitable for larger-scale applications, such as transportgraphene, and new metal/insulator/metal spintronic designs.Intellectual Merit: It is a significant accomplishment to develop an accurate, universal methodwhich can predict many properties for a wide variety of systems in a unified way. This proposalextends QSGW in two directions: to calculate quantities of importance to quantum transport,e.g. phonons, the electron-phonon interaction, Auger recombination, and to find simplifications toenable practical study of many interesting materials problems.Broader Impact: This work can significantly extend both the type of materials properties, theprecision to which they can be calculated, and the complexity of the materials systems accessible. Itlays the groundwork to enable realistic prediction of the performance of several future generationsof electron devices.1

这项研究的目的是将最近发展起来的准粒子自洽量子输运方法(QSGW)扩展到研究分子和纳米器件中的量子输运。因为QSGW是非常精确的，所以它作为一个框架是独一无二的，可以围绕它构建一个可靠的从头算理论。然而，完整的QSGW理论成本太高，无法成为设备设计的实用引擎--至少在最初实施时是这样。这项工作的主要重点将有三个方面：第一，重新设计QSGW理论的真实空间版本，在基本相同的可靠性下，应该比标准实现执行得更有效；第二，设计适合于更大规模应用的QSGW的物理声音近似，例如传输石墨烯，以及新的金属/绝缘体/金属自旋设计。智力上的优点：开发一种准确、通用的方法，可以统一地预测各种系统的许多性质，这是一项重大成就。这项提议在两个方向上扩展了QSGW：计算对量子传输重要的量，例如声子、电子-声子相互作用、俄歇复合，以及找到简化方案，以便能够对许多有趣的材料问题进行实际研究。广泛的影响：这项工作可以显著扩展材料属性的类型，它们可以计算的精度，以及可访问的材料系统的复杂性。它为现实地预测未来几代电子设备的性能奠定了基础。