Towards ab initio Device Design: The Quasiparticle Self-Consistent GW Approximation

摘要

Most materials properties of interest are governed by the behavior of the electrons. They directly participate in almost all electrical, magnetic and optical properties, and are responsible for the forces acting on nuclei, which affects structural and mechanical response. In this talk, I will briefly outline the present status of ab initio electronic structure theory, that is systematic methods to obtain effective one-body Hamiltonians which govern the electronic equations of motion, starting from first principles. I will present a newly developed quasiparticle self-consistent GW (QSGW) approximation, and show that it can generate very accurate one-body Hamiltonians, and is therefore a suitable engine for build device simulators from first principles.