汪林望研究员，中国科学院半导体所

As the device size shrinks to nanosize scale, the quantum mechanical effect and atomic level fluctuations become important. The traditional TCAD based on continuous medium model will no longer work. There is an urge to develop atomic TCAD. In this talk, I will discuss our effort for atomic TCAD development, especially for large scale >1000 atom calculations. Instead of using the traditional NEGF formalism, we will use the scattering state calculations. I will discuss the mathematic problems in such large system scattering state calculations. We will also have DFT level self-consistent calculations for the insulating layer, which is important when we like to include the defect and single atom effects.