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

本研究的目的是扩展最近发展的准粒子自洽GW方法（QSGW）来研究分子和纳米器件中的量子输运。由于QSGW是非常准确的，它是唯一的定位作为一个框架，围绕它可以构建一个可靠的从头算理论。然而，完整的QSGW理论对于设备设计来说太昂贵了，以至于不能成为一个实用的引擎。至少像最初实施的那样。这项工作的主要重点将分为三个方面：第一，重新设计QSGW理论的真实空间版本，该版本的执行效率应远远高于标准实现，并且具有基本相同的可靠性;第二，设计适用于更大规模应用的QSGW物理声音近似，例如运输石墨烯和新的金属/绝缘体/金属自旋电子设计。发展一种准确、通用的方法，能够以统一的方式预测各种体系的许多性质，这是一个重要的成就。这个proposalextends QSGW在两个方向：计算量的重要性，量子输运，例如声子，电子-声子相互作用，俄歇复合，并找到简化，使许多有趣的材料problems.Broader影响的实际研究：这项工作可以显着扩展两种类型的材料属性，theprecision到它们可以计算，和材料系统的复杂性访问。它为现实地预测未来几代电子设备的性能奠定了基础。

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