The DIRAC relativistic electronic structure package, of which Andre Gomes is one of the lead authors, is developed by a collaboration of research groups in Europe, USA and South America. By enabling accurate calculations for systems containing elements all across the whole of the periodic table (up to and  including superheavy elements), it  is widely used across the world. It has been an open-source project since 2018, with roughly yearly releases counting over 5k downloads in total.

DIRAC has been used by PhD students and postdocs of our group as a platform for method development, in particular the ExaCorr code, a module of DIRAC for coupled cluster calculations of ground and excited state properties of large-scale systems. Thanks to  its ability to distribute calculations over thousands of compute nodes, ExaCorr can exploit the most powerful supercomputers in the world such as the Summit and Frontier systems at the Oak Ridge Leadership computing Facility, This capability has enabled us to secure significant computational allocation as part of the U.S. department of energy INCITE program, and with them perform calculations out of reach for other platforms.

Description of the DIRAC code: DOI: 10.1063/5.0004844

DIRAC Releases: 18, 19, 21, 22, 23

 

Developments: DOI: 10.1063/1.5053846, DOI: 10.1021/acs.jctc.0c01203, DOI: 10.1080/00268976.2023.2246592; Exacorr: DOI: 10.1021/acs.jctc.1c00260, DOI: 10.1063/5.0087243, DOI: 10.1021/acs.jctc.3c01011, DOI: 10.1021/acs.jctc.3c00812

 

INCITE allocations: factsheet 2020, Announcement 2023,  factsheet 2023, factsheet 2024