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

Christof HolzerYannick J Franzke
Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Post-Kohn-Sham methods are used to evaluate the ground-state correlation energy and the orbital self-energy of systems consisting of multiple flavors of different fermions. Starting from multicomponent density functional theory, suitable ways to arrive at the corresponding multicomponent random-phase approximation and the multicomponent Green's function G W ${GW}$ approximation, including relativistic effects, are outlined. Given the importance of both of this methods in the development of modern Kohn-Sham density functional approximations, this work will provide a foundation to design advanced multicomponent density functional approximations. Additionally, the G W ${GW}$ quasiparticle energies are needed to study light-matter interactions with the Bethe-Salpeter equation.
Keyphrases
  • density functional theory
  • molecular dynamics
  • clinical trial
  • double blind