SIESTA is a first-principles simulation program based on density-functional theory (DFT). It was one of the first codes to enable the treatment of large systems with first-principles electronic-structure methods, which opened up new research avenues in many disciplines.

SIESTA is now used in a wide range of fields (e.g., materials science, nanotechnology, biological sciences, geology, astrophysical and atmospheric systems). SIESTA can perform calculations of energies and forces, molecular-dynamics simulations, band structures, densities of states, etc, and offers support for spin-orbit couplings, van der Waals functionals, hybrid functionals, DFT+U for correlated systems, real-time TDDFT, and density-functional perturbation theory.

SIESTA is the result of the collaborative effort of dozens of developers. The Theory and Simulation group of ICN2, led by CSIC Research Professor Dr. Pablo Ordejón, and the Materials Simulation and Theory group of ICMAB-CSIC, through Research Scientist Dr. Alberto García, are two of the leading nodes in the development of SIESTA as they host work on new functionalities and methodologies. Furthermore, Dr. García, together with ICN2 Senior SIESTA Developer Dr. José María Escartín, ICN2 Senior Postdoctoral Researcher Dr. Federico Pedron, and former ICN2 Postdoctoral Researcher Dr. Nick Papior (now at Denmark Technical University), form the SIESTA Curating Team, the group of SIESTA developers responsible for the development coordination, maintenance, and release of SIESTA.

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For more information on this release, the development model, and the funding, please visit the dedicated page available on the SIESTA website.

ICN2 - New software release 

MaX Centre - New software release