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.
Acknowledgements
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.