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Boosting the OEP2-sc method with spin-component scaling

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journal contribution
posted on 2022-02-15, 12:00 authored by Sylwia Siecińska, Szymon Śmiga, Ireneusz Grabowski, Fabio Della Sala, Eduardo Fabiano

The semi-canonical second-order optimised effective potential (OEP2-sc) method [R.J. Bartlett, I. Grabowski, S. Hirata and S. Ivanov, J. Chem. Phys. 122, 034104 (2005). doi:10.1063/1.1809605] is one of the most stable and efficient correlated OEP approaches. In this work, we introduce its scaled-opposite-spin (SOS) variant, named OEP2-SOS-sc. This new method further improves over the OEP2-sc for various properties, including correlation potentials, relaxed densities, and energies, fully retaining the good stability of the original approach. Thus, the OEP2-SOS-sc is an efficient and promising tool for high-level density functional theory simulations.


S.Ś. thanks the Polish National Science Center for the partial financial support under Grant No. 2020/37/B/ST4/02713, whereas I.G. and E.F. thanks for financial support the CANALETTO (Narodowa Agencja Wymiany Akademickiej) project (Nos. PPN/BIL/2018/2/00004 and PO19MO06).