Conveners
Session 1: Perspectives and challenges of ab initio methods in material science
- Alejandro Molina Sanchez (Universidad de Valencia)
After introducing nonlinear optics and a few nonlinear-optics-based spectroscopic techniques, I will argue why it is important to have theory and simulations to interpret, support and guide these experiments. I will then discuss how to predict nonlinear optical response of materials from simulations and conclude with the challenges posed by these simulations.
In recent years, machine learning (ML) approaches to circumvent quantum-mechanical calculations have become increasingly popular, allowing atomistic simulations with the accuracy of electronic structure theory to be run in a fraction of the time needed for ab inition molecular dynamics (AIMD).
I will describe the background and basics of these approaches, explaining the theory behind ML...
I discuss the evolution of computer facilities, the present status of available HPC machines and how scientific codes needs to be adapted to run on these machines. I'll show the example of the Yambo code, and show how the code evolved in recent years to be able to exploit MPI, OpenMP and more recently GPUs.
