Ab-initio calculations in solid state physics: challenges of supercomputers

Quantum physics calculations based on the Density Functional Theory (DFT) have the ability to simulate physical systems increasingly large and complex thanks to the use of ever-more powerful supercomputers. In the coming years, the architecture of these supercomputers will undergo a major change. Will computer codes benefit from these changes? In order to meet this challenge, it will be necessary to adapt them, both at the algorithms and data structure levels. The algorithm used to find the eigenvectors of the Schroedinger equation is a good example of how it will be necessary to redesign the programming, favoring the calculations with respect to memory storage and communications. (authors)