We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f elements that are currently of significant interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt, Gd, and Tb. As is customary, ccECPs consist of spin–orbit (SO) averaged relativistic effective potential (AREP) and effective SO terms. For the AREP part, our constructions are carried out within a relativistic coupled-cluster framework while also taking into account objective function one-particle characteristics for improved convergence in optimizations. The transferability is adjusted using binding curves of hydride and oxide molecules. We address the difficulties encountered with f elements, such as the presence of large cores and multiple near-degeneracies of excited levels. For these elements, we construct ccECPs with core–valence partitioning that includes 4f subshell in the valence space. The developed ccECPs achieve an excellent balance between accuracy, size of the valence space, and transferability and are also suitable to be used in plane wave codes with reasonable energy cutoffs.
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28 February 2024
Research Article|
February 23 2024
A new generation of effective core potentials: Selected lanthanides and heavy elements
Haihan Zhou
;
Haihan Zhou
a)
(Conceptualization, Data curation, Investigation, Methodology, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Physics, North Carolina State University
, Raleigh, North Carolina 27695-8202, USA
a)Author to whom correspondence should be addressed: [email protected]
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Benjamin Kincaid
;
Benjamin Kincaid
(Conceptualization, Data curation, Investigation, Methodology, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Physics, North Carolina State University
, Raleigh, North Carolina 27695-8202, USA
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Guangming Wang
;
Guangming Wang
(Conceptualization, Data curation, Investigation, Methodology, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Physics, North Carolina State University
, Raleigh, North Carolina 27695-8202, USA
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Abdulgani Annaberdiyev
;
Abdulgani Annaberdiyev
(Conceptualization, Data curation, Investigation, Visualization, Writing – original draft, Writing – review & editing)
2
Center for Nanophase Materials Sciences Division, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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Panchapakesan Ganesh
;
Panchapakesan Ganesh
(Conceptualization, Data curation, Investigation, Supervision, Visualization, Writing – original draft, Writing – review & editing)
2
Center for Nanophase Materials Sciences Division, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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Lubos Mitas
Lubos Mitas
(Conceptualization, Investigation, Methodology, Project administration, Supervision, Writing – original draft, Writing – review & editing)
1
Department of Physics, North Carolina State University
, Raleigh, North Carolina 27695-8202, USA
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a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 160, 084302 (2024)
Article history
Received:
October 06 2023
Accepted:
November 05 2023
Citation
Haihan Zhou, Benjamin Kincaid, Guangming Wang, Abdulgani Annaberdiyev, Panchapakesan Ganesh, Lubos Mitas; A new generation of effective core potentials: Selected lanthanides and heavy elements. J. Chem. Phys. 28 February 2024; 160 (8): 084302. https://doi.org/10.1063/5.0180057
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