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

Arizona State University, Scottsdale AZ

Investigators

Abstract

The objective of this research is to extend a recently developed Quasiparticle self-consistent GW method (QSGW) to study quantum transport in molecular and nanoscale devices. Because QSGW is very accurate, it is uniquely situated as a framework around which a reliable ab initio theory can be constructed. The full QSGW theory, however, is too expensive to be a practical engine for device design?at least as originally implemented. The major focus of this work will threefold first, to redesign a real-space version of QSGW theory, that should execute far more efficiently than the standard implementation with essentially the same reliability; second to design physically sound approximations to QSGW that are suitable for larger-scale applications, such as transport graphene, and new metal/insulator/metal spintronic designs. Intellectual Merit: It is a significant accomplishment to develop an accurate, universal method which can predict many properties for a wide variety of systems in a unified way. This proposal extends 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 to enable practical study of many interesting materials problems. Broader Impact: This work can significantly extend both the type of materials properties, the precision to which they can be calculated, and the complexity of the materials systems accessible. It lays the groundwork to enable realistic prediction of the performance of several future generations of electron devices. 1