ABINIT School 2024

Want to learn how to run ab initio simulations on high-performance supercomputers using ABINIT?

The ABINIT software is a well-established open-source package for the first-principles calculations of properties of condensed matter. While tutorials are available to everyone to learn the basic usage of ABINIT, it is necessary to optimally compile and tune it to run efficiently on the complex architectures of modern supercomputers. This is usually a complicated task that requires an advanced knowledge of ABINIT. The advent of new accelerated architectures, such as graphical processing units (GPU), has also led to the development of new algorithms and optimisation in the code. Moreover, modern supercomputers now reaching the exascale opens the door to more accurate calculations on larger systems.

The main goal of this school is to present new developments and provide guidelines for the usage of ABINIT on large-scale high-performance computing facilities. 

Various topics will be covered including:

HPC related developments and guidelines
- Introduction to high-performance supercomputer architectures
- Compiling and tuning ABINIT on modern large-scale supercomputers
- Running ABINIT on accelerated architectures (MPI - OpenMP - GPU)
- Iterative algorithms for efficient diagonalization

Potential Exascale applications
- GW calculations for accurate band structure
- Dynamical Mean Field Theory (DMFT) for strongly correlated materials
- Coupled Cluster calculation of total energy from the Coupled Cluster for Solids (CC4S) software interfaced with ABINIT
- Workflows with ABINIT for high-throughput calculations

This school is organised as part of the Novel Material Discovery (NOMAD) center of excellence project that aims at building a new level of materials modelling, enabled by upcoming exascale computing and extreme-scale data hardware.