Schedule and teachers TBA.

Tentative program:

1. Basic theory of high-performance computing

• Introduction to high-performance computing
• Parallel computing
• MPI and OpenMP paradigms
• GPU-based computing
• Strong/weak scaling, Amdahl’s and Gustafson’s laws,  
• Throughput and latency parallelism
• FFT and linear algebra: scaling and parallel implementation

2. Parallel programming tutorial 

• “For loop” example in MPI, OpenMP, openACC
• Parallel matrix multiplication, distributed Jacobi solver

3. Tutorial with parallel and GPU Quantum ESPRESSO

• Efficient and optimized usage of multiple levels of parallelism
• Band-structure and molecular-dynamics simulations of large and small systems on Tier-0 supercomputers
• GPU oversubscription with multi-process service (MPS) for Nvidia cards

4. Introduction to materials informatics

• Automation & databases
• High-throughput computing 
• Brief overview of machine learning in computational materials science, with examples of applications

5. Tutorial with AiiDA-Quantum ESPRESSO

• Introduction to AiiDA
• Automated band-structure and phonon calculations with AiiDA-Quantum ESPRESSO

6. Hands-on projects with assistance and supervision