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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • The theory of correlated electrons is advancing beyond the Hubbard U model.
  • Intersite Coulomb interactions are crucial for accurately describing real materials.

Purpose of the Study:

  • To disentangle the roles of screening and bandwidth renormalization from intersite interactions.
  • To evaluate the suitability of the Fock treatment for intersite interactions in correlated systems.

Main Methods:

  • A variational principle was employed to analyze intersite interactions.
  • Calculations were performed for graphene using cRPA values.
  • The variational principle was also applied to benzene.

Main Results:

  • The study successfully disentangled screening and bandwidth renormalization effects.
  • The Fock treatment's appropriateness was assessed for correlated systems.
  • Effective parameters for benzene were found to be comparable to ab initio density matrix downfolding results.

Conclusions:

  • Intersite Coulomb interactions play a vital role in correlated electron systems.
  • The variational principle provides a robust method for studying these interactions.
  • The findings offer insights into the electronic properties of materials like graphene and benzene.