The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems
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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866917625656770560 |
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| author | Daas, Kimberly J. Klute, Eveline Seidl, Michael Gori-Giorgi, Paola |
| author_facet | Daas, Kimberly J. Klute, Eveline Seidl, Michael Gori-Giorgi, Paola |
| contents | We study the adiabatic connection that has as weak-coupling expansion the Møller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for the large-coupling limit. We first focus on the hydrogen atom with fractional spins, providing results along the adiabatic connection, from small to large coupling strengths. We reveal an intriguing phase diagram, and an equation for the large-coupling leading order that has closed-form solutions for specific choices of its relevant quantum numbers. We then show that the hydrogen atom results provide variational estimates for the large-coupling leading terms for the general many-electron open-shell case in terms of functionals of the Hartree-Fock α-spin and β-spin densities. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2402_01384 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems Daas, Kimberly J. Klute, Eveline Seidl, Michael Gori-Giorgi, Paola Chemical Physics We study the adiabatic connection that has as weak-coupling expansion the Møller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for the large-coupling limit. We first focus on the hydrogen atom with fractional spins, providing results along the adiabatic connection, from small to large coupling strengths. We reveal an intriguing phase diagram, and an equation for the large-coupling leading order that has closed-form solutions for specific choices of its relevant quantum numbers. We then show that the hydrogen atom results provide variational estimates for the large-coupling leading terms for the general many-electron open-shell case in terms of functionals of the Hartree-Fock α-spin and β-spin densities. |
| title | The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2402.01384 |