Multi-scale methodology

In atomic-scale modeling, the last two decades have seen the emergence and democratization of Electron Density Functional (EDF) quantum tools and simulations in virtually every research sector (physics, chemistry, biology, etc.). Their success is due to their high predictive power, as almost the entire periodic table of elements is accessible. However, the cumbersome nature of calculations limits this approach to system sizes of no more than a few hundred atoms at best, and to experiment times of the picosecond order. However, technologies, whether fundamentally top-down or bottom-up, involve millions of atoms over experimental times of minutes or hours. A single simulation approach, even one with high predictive power, cannot alone solve the complex problems posed by new generations of components and systems. It is therefore necessary to couple more simplified models to the precise models...