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.

Boosting the OEP2-sc method with spin-component scaling

Smiga S.;Della Sala F.;Fabiano E.
2022

Abstract

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.
2022
Istituto per la Microelettronica e Microsistemi - IMM
correlation functional
Density functional theory
OEP2-sc
optimised effective potential method
spin-component scaling
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/526787
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