SIESTA

The Siesta code is a highly efficient and scalable software package used for performing electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. It is based on density functional theory (DFT) and employs low-scaling algorithms, which enable the study of very large systems at the atomic scale. BSC has significantly contributed to the efficient parallelization of Siesta, as well as the implementation of low-scaling solvers, enhancing its performance and usability on high-performance computing platforms.