The Need for a High-Performance Computing Framework
Understanding ALD Through Modeling

Whether it involves solving the Schrödinger equation governing interatomic interactions or performing coupled simulations of heterogeneous chemistry and reactive flows, the use of high-performance computing is essential. These resources—ranging from local facilities to high-performance computing centers—are organized according to the paradigm of the Materials Genome Initiative (MGI), launched in 2011 to accelerate the discovery and development of materials by integrating computation, data, and experimentation. Combined with algorithm optimization and multiscale modeling, numerical simulation has become a central tool for describing surface chemistry, layer growth, and the overall behavior of processes. Current developments rely in particular on parallel computing, GPUs, and the acceleration of simulations through AI.