Baseline models

Model details

• LDA Slater exchange from Dirac 1930 & Bloch 1929
• PW92 correlation from Perdew and Wang 1992
• PBE exchange-correlation from Perdew, Burke and Ernzerhof 1996 & Perdew, Burke and Ernzerhof 1997
• TPSS exchange-correlation from Tao et al. 2003 & Perdew et al. 2004
• SCAN exchange-correlation from Sun et al. 2015 (arXiv:1504.03028)
• rSCAN exchange-correlation from Bartók and Yates 2019 (arXiv:1903.01007)
• r²SCAN exchnage-correlation from Furness et al. 2020 (arXiv:2008.03374)

Direct intended uses

1. The shared functionals are implemented for verification of Skala inference libraries like GauXC

Risks and limitations

1. Interpretation of results requires expertise in quantum chemistry

License

MIT License

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Citation

Model card contacts

• Rianne van den Berg, rvandenberg@microsoft.com
• Paola Gori-Giorgi, pgorigiorgi@microsoft.com
• Jan Hermann, jan.hermann@microsoft.com
• Sebastian Ehlert, sehlert@microsoft.com