| Autor: |
Siecińska, Sylwia, Śmiga, Szymon, Grabowski, Ireneusz, Della Sala, Fabio, Fabiano, Eduardo |
| Předmět: |
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| Zdroj: |
Molecular Physics; Oct2022, Vol. 120 Issue 19/20, p1-10, 10p |
| Abstrakt: |
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:] 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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