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Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory.

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This study outlines post-Kohn-Sham methods for calculating fermion system energies. These methods, including multicomponent random-phase approximation and Green

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Post-Kohn-Sham methods are crucial for accurately determining ground-state correlation energy and orbital self-energy in complex fermionic systems.
  • Multicomponent density functional theory (DFT) provides a framework for handling systems with multiple types of fermions.
  • Existing Kohn-Sham DFT approximations require advanced methods for improved accuracy.

Purpose of the Study:

  • To outline post-Kohn-Sham methods for evaluating ground-state correlation energy and orbital self-energy in multicomponent fermionic systems.
  • To provide a foundation for developing advanced multicomponent DFT approximations.
  • To detail the inclusion of relativistic effects in these theoretical frameworks.

Main Methods:

  • Derivation of multicomponent random-phase approximation (RPA) from multicomponent DFT.
  • Development of multicomponent Green's function (GF) approximation, incorporating relativistic effects.
  • Evaluation of quasiparticle energies for light-matter interaction studies.

Main Results:

  • Established pathways to multicomponent RPA and GF approximations.
  • Demonstrated the inclusion of relativistic effects within these advanced theoretical frameworks.
  • Highlighted the utility of calculated quasiparticle energies for Bethe-Salpeter equation applications.

Conclusions:

  • The outlined methods provide a robust foundation for creating next-generation multicomponent DFT approximations.
  • Accurate calculation of correlation energy and self-energy is essential for understanding complex fermionic systems.
  • These advancements are vital for future studies in light-matter interactions and condensed matter physics.