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Spanish Initiative for Electronic Simulations with Thousands of Atoms

SIESTA is a program for efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids in the framework of Density-Functional Theory (DFT).

SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.

SIESTA's performance advantage enables the treatment of systems with hundreds of atoms in modest hardware, scaling up to tens of thousands and more when deployed in supercomputers.

• Web page: https://siesta-project.org.
• Documentation: https://docs.siesta-project.org/projects/siesta
• Source code: https://gitlab.com/siesta-project/siesta
• Installation : https://docs.siesta-project.org/projects/siesta/en/latest/how-to/index.html#building-siesta
• Installation : https://docs.siesta-project.org/projects/siesta/en/latest/installation/quick-install.html
• Tutorials: https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/index.html
• PDF manuals: https://siesta-project.org/SIESTA_MATERIAL/Docs/Manuals/manuals.html
• Compatible pseudopotentials: http://www.pseudo-dojo.org/
• Dev and versions guide: https://gitlab.com/siesta-project/siesta/-/wikis/Guide-to-Siesta-versions
• Issues/bugs: https://gitlab.com/siesta-project/siesta/-/issues (see guidelines)

TranSiesta is now part of the SIESTA executable, see the documentation for details.