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:
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.