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| Format: | Preprint |
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2025
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| Online-Zugang: | https://arxiv.org/abs/2505.18100 |
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| _version_ | 1866918143568379904 |
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| author | Madany, Omar Kincaid, Benjamin Shaikh, Aqsa Morningstar, Elizabeth Mitas, Lubos |
| author_facet | Madany, Omar Kincaid, Benjamin Shaikh, Aqsa Morningstar, Elizabeth Mitas, Lubos |
| contents | We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu). The ccECPs are designed using minimal Gaussian parameterization to achieve smooth and bounded potentials. They are expressed as a combination of averaged relativistic effective potentials (AREP) and effective spin-orbit (SO) terms, developed within a relativistic coupled-cluster framework. The optimization is driven by correlated all-electron (AE) atomic spectra, norm-conservation, and spin-orbit splittings, with considerations for plane wave cut-offs to ensure accuracy and viability across various electronic configurations. Transferability of these ccECPs is validated through testing on molecular oxides and hydrides, emphasizing discrepancies in molecular binding energies across a spectrum of bond lengths and electronic environments. The ccECPs demonstrate excellent agreement with AE reference calculations, attaining chemical accuracy in bond dissociation energies and equilibrium bond lengths, even in systems characterized by substantial relativistic and correlation effects. These ccECPs provide accurate and transferable framework for valence-only calculations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_18100 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A new generation of effective core potentials: Selected lanthanides and heavy elements II Madany, Omar Kincaid, Benjamin Shaikh, Aqsa Morningstar, Elizabeth Mitas, Lubos Materials Science Chemical Physics Computational Physics 81-08 We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu). The ccECPs are designed using minimal Gaussian parameterization to achieve smooth and bounded potentials. They are expressed as a combination of averaged relativistic effective potentials (AREP) and effective spin-orbit (SO) terms, developed within a relativistic coupled-cluster framework. The optimization is driven by correlated all-electron (AE) atomic spectra, norm-conservation, and spin-orbit splittings, with considerations for plane wave cut-offs to ensure accuracy and viability across various electronic configurations. Transferability of these ccECPs is validated through testing on molecular oxides and hydrides, emphasizing discrepancies in molecular binding energies across a spectrum of bond lengths and electronic environments. The ccECPs demonstrate excellent agreement with AE reference calculations, attaining chemical accuracy in bond dissociation energies and equilibrium bond lengths, even in systems characterized by substantial relativistic and correlation effects. These ccECPs provide accurate and transferable framework for valence-only calculations. |
| title | A new generation of effective core potentials: Selected lanthanides and heavy elements II |
| topic | Materials Science Chemical Physics Computational Physics 81-08 |
| url | https://arxiv.org/abs/2505.18100 |