This course provides a brief overview of Density Functional Theory (DFT) and introduces the Quantum ESPRESSO code, covering its development philosophy and practical installation on platforms ranging from personal laptops to high-performance systems such as Ulysses and Leonardo.
The simplified Cohen–Bergstresser (CB) approach is then examined, with attention to its theoretical basis, code structure, and role as a proxy for testing QE functionalities. Participants will install a version of the CB code interfaced with outdated QE libraries, conduct test runs, and upgrade the code to current QE libraries.
The course includes a comparison of CB and QE code profiling and concludes with an exploration of porting the CB code to GPUs, highlighting the intersection of computational
materials science and modern computing architectures.