Boosting the OEP2-sc method with spin-component scaling
نویسندگان
چکیده
The semi-canonical second-order optimised effective potential (OEP2-sc) method [R.J. Bartlett, I. Grabowski, S. Hirata and Ivanov, J. Chem. Phys. 122, 034104 (2005). doi:10.1063/1.1809605] is one of the most stable efficient correlated OEP approaches. In this work, we introduce its scaled-opposite-spin (SOS) variant, named OEP2-SOS-sc. This new further improves over OEP2-sc for various properties, including correlation potentials, relaxed densities, energies, fully retaining good stability original approach. Thus, OEP2-SOS-sc an promising tool high-level density functional theory simulations.
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2022
ISSN: ['1362-3028', '0026-8976']
DOI: https://doi.org/10.1080/00268976.2022.2037771