Ab Initio Simulation of Advanced Materials and Devices: Current Challenges

Ab initio simulation is now far from its infancy and is going to take a major step: Atomistic tools integrate the catalogs of TCAD solution providers. In order to respond to the research and development effort, we explain how this challenge can be tackled in a comprehensive way. First, we describe the most elegant strategy of atomistic tools usage, in a specific microelectronic framework. Then, thanks to the strong link between electronic devices variability and atomistic modeling, we open up new perspectives. Simulations of a ferroelectric layer and a resistive RAM (ReRAM) are used to illustrate the discussion.