25 June 2024

New Software Release: SIESTA 5.0

SIESTA is an open-source pseudopotential-based DFT program that relies on atomic-like strictly localized basis functions to achieve high quality results at a fraction of the computational cost required by other approaches. The release of SIESTA 5.0 adds a number of new functionalities and sets a firm ground for future integrations that will extend the applicability and performance of the software.


Key new features include: 

  • New CMake-based building framework, with support for dependency handling and tests, which will facilitate future integrations.
  • A new implementation of Real-Time TDDFT.
  • Full spin-orbit coupling capabilities, including compatibility with the DFT+U scheme.
  • Support for D3 dispersion corrections, via the simple-DFTD3 library.
  • Support for PSML pseudopotential files, thus enabling the use of databases of curated pseudopotentials such as Pseudo-Dojo.
  • New “wrapper-library” interface to Wannier90, allowing SIESTA to call it on-the-fly.
  • Internal units standardization, compatible with CODATA-2018.
  • Updated basis-set generation code and upgraded default settings.
  • New and updated versions for Conda binaries and Spack recipes.


For a more comprehensive overview of SIESTA 5.0 release, please visit the dedicate webpage on the SIESTA website.



SIESTA is one of the lighthouse codes of MaX "MAterials design at the eXascale”, a Centre of Excellence co-funded by the European High Performance Computing Joint Undertaking (JU) and participating countries under grant agreement No. 101093374. SIESTA is also supported by grant numbers PID2022-139776NB-C61 (ICMAB-CSIC) and PID2022-139776NB-C62 (ICN2) funded by the Spanish MCIN/AEI/10.13039/501100011033 and by the ERDF, A way of making Europe.