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Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states

Xeno De Vriendt (UGent) , John De Vos (UGent) , Stijn De Baerdemacker (UGent) , Patrick Bultinck (UGent) and Guillaume Acke (UGent)
(2023) MOLECULAR PHYSICS. 121(9-10).
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Abstract
In spin frustrated H-3-rings, variationally minimal single Slater determinant descriptions break (S) over cap (2) and (S) over cap (z) symmetries in an effort to simultaneously minimise the interactions between all electrons. Given the underlying spin dynamics, it remains unclear how one can move beyond these symmetry-broken mean-field states and efficiently introduce electron correlation. Here we show that in frustrated systems the average longitudinal magnetisation is a generator coordinate that is able to capture significant electron correlation. Our results demonstrate that tightly sampling the generator coordinate around spin phase transitions provides a good subspace for non-orthogonal configuration interaction. Combining these constrained generator coordinates with symmetry projection approaches could lead to efficient ansatzes that can incorporate complicated dynamics while maintaining symmetry quantum numbers.
Keywords
Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology, Biophysics, Spin frustration, generalised Hartree-Fock, constraints, generator coordinate method, non-orthogonal configuration interaction

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MLA
De Vriendt, Xeno, et al. “Capturing Correlation in the Spin Frustrated H3-Ring Using the Generator Coordinate Method and Spin-Constrained Generalised Hartree-Fock States.” MOLECULAR PHYSICS, vol. 121, no. 9–10, 2023, doi:10.1080/00268976.2022.2134831.
APA
De Vriendt, X., De Vos, J., De Baerdemacker, S., Bultinck, P., & Acke, G. (2023). Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states. MOLECULAR PHYSICS, 121(9–10). https://doi.org/10.1080/00268976.2022.2134831
Chicago author-date
De Vriendt, Xeno, John De Vos, Stijn De Baerdemacker, Patrick Bultinck, and Guillaume Acke. 2023. “Capturing Correlation in the Spin Frustrated H3-Ring Using the Generator Coordinate Method and Spin-Constrained Generalised Hartree-Fock States.” MOLECULAR PHYSICS 121 (9–10). https://doi.org/10.1080/00268976.2022.2134831.
Chicago author-date (all authors)
De Vriendt, Xeno, John De Vos, Stijn De Baerdemacker, Patrick Bultinck, and Guillaume Acke. 2023. “Capturing Correlation in the Spin Frustrated H3-Ring Using the Generator Coordinate Method and Spin-Constrained Generalised Hartree-Fock States.” MOLECULAR PHYSICS 121 (9–10). doi:10.1080/00268976.2022.2134831.
Vancouver
1.
De Vriendt X, De Vos J, De Baerdemacker S, Bultinck P, Acke G. Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states. MOLECULAR PHYSICS. 2023;121(9–10).
IEEE
[1]
X. De Vriendt, J. De Vos, S. De Baerdemacker, P. Bultinck, and G. Acke, “Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states,” MOLECULAR PHYSICS, vol. 121, no. 9–10, 2023.
@article{8770752,
  abstract     = {{In spin frustrated H-3-rings, variationally minimal single Slater determinant descriptions break (S) over cap (2) and (S) over cap (z) symmetries in an effort to simultaneously minimise the interactions between all electrons. Given the underlying spin dynamics, it remains unclear how one can move beyond these symmetry-broken mean-field states and efficiently introduce electron correlation. Here we show that in frustrated systems the average longitudinal magnetisation is a generator coordinate that is able to capture significant electron correlation. Our results demonstrate that tightly sampling the generator coordinate around spin phase transitions provides a good subspace for non-orthogonal configuration interaction. Combining these constrained generator coordinates with symmetry projection approaches could lead to efficient ansatzes that can incorporate complicated dynamics while maintaining symmetry quantum numbers.}},
  articleno    = {{e2134831}},
  author       = {{De Vriendt, Xeno and De Vos, John and De Baerdemacker, Stijn and Bultinck, Patrick and Acke, Guillaume}},
  issn         = {{0026-8976}},
  journal      = {{MOLECULAR PHYSICS}},
  keywords     = {{Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics,Spin frustration,generalised Hartree-Fock,constraints,generator coordinate method,non-orthogonal configuration interaction}},
  language     = {{eng}},
  number       = {{9-10}},
  pages        = {{8}},
  title        = {{Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states}},
  url          = {{http://doi.org/10.1080/00268976.2022.2134831}},
  volume       = {{121}},
  year         = {{2023}},
}
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