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

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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