The Theory and Simulation Group, led by CSIC Prof. Pablo Ordejón, along with the Materials Simulation and Theory Group at ICMAB-CSIC, are pleased to announce the release of SIESTA 5.0.
SIESTA is a first-principles simulation programme based on Density Functional Theory (DFT) for efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. It is one of the first codes to enable the treatment of large systems using first-principles electronic-structure methods. This advancement opens up new research possibilities across various disciplines.
SIESTA is currently used in a wide range of fields (e.g., materials science, nanotechnology, biological sciences, geology, astrophysical and atmospheric systems). Additionally, one significant aspect of the code is its flexibility in balancing accuracy and computational efficiency across a broad spectrum. Finally, SIESTA can perform quick exploratory calculations of energies and forces, molecular-dynamics simulations, determine band structures, densities of states, and more. It also provides support for spin-orbit couplings, van der Waals functionals, hybrid functionals, DFT+U for correlated systems, RT-TDDFT (Real-Time Time-Dependent Density Functional Theory), and density-functional perturbation theory.
The SIESTA project is the result of the collaborative efforts of dozens of developers. The Theory and Simulation Group at ICN2, led by CSIC Research Professor Pablo Ordejón, and the Materials Simulation and Theory Group at ICMAB-CSIC, represented by 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.
For more information on this release, the development model, and the funding, please visit the dedicated page available on the SIESTA website.