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Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-Shell Systems.

Kimberly J Daas1, Eveline Klute1, Michael Seidl1

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This study extends Møller-Plesset perturbation theory to open-shell systems, revealing a phase diagram for the hydrogen atom and providing estimates for many-electron systems. The research offers new insights into electronic structure calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Electronic Structure Theory

Background:

  • The Møller-Plesset perturbation series is a standard weak-coupling expansion in quantum chemistry.
  • Previous work focused on closed-shell systems, limiting applicability to open-shell systems, especially at large coupling strengths.

Purpose of the Study:

  • To generalize Møller-Plesset perturbation theory to open-shell systems.
  • To investigate the adiabatic connection from weak to strong coupling limits.
  • To develop accurate methods for calculating electronic structure in open-shell systems.

Main Methods:

  • Studying the adiabatic connection, bridging weak and strong coupling regimes.
  • Analyzing the hydrogen atom with fractional spins as a model system.
  • Developing a large-coupling expansion for open-shell systems.

Main Results:

  • An intriguing phase diagram for the hydrogen atom was revealed.
  • A closed-form equation for the large-coupling leading order was derived for specific quantum numbers.
  • Hydrogen atom results provide variational estimates for general many-electron open-shell systems.

Conclusions:

  • The study successfully generalizes Møller-Plesset theory to open-shell systems.
  • The derived methods offer accurate variational estimates for electronic structure.
  • This work advances the understanding of electron correlation in complex molecular systems.