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On the Correlation Potential in Frozen-Density Embedding Theory.

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This study explores the correlation functional in frozen-density embedding theory (FDET). A new relation is derived, simplifying calculations by neglecting correlation effects in an auxiliary system for modeling embedded species.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Density Functional Theory

Background:

  • The correlation functional (Ec[ρ]) is a key component in Levy's constrained search formulation of density functional theory (DFT).
  • In frozen-density embedding theory (FDET), Ec[ρ] is also a component of the energy functional for single-determinant embedded wave functions.
  • Accurate modeling of electronic structures in embedded systems is crucial for various chemical and physical applications.

Purpose of the Study:

  • To derive a relation between the FDET energy and quantities obtainable from an auxiliary system.
  • To investigate the impact of neglecting the correlation functional and its derivative in the auxiliary system.
  • To assess the practical applicability of the derived relation for electronic structure modeling of embedded species.

Main Methods:

  • Derivation of an exact relation for the FDET energy functional.
  • Utilizing an auxiliary system where the correlation functional (Ec[ρ]) and correlation potential are neglected.
  • Analysis of the derived relation's accuracy up to the quadratic term in density changes due to electron-electron correlation.

Main Results:

  • A new relation is established connecting FDET energy to auxiliary system quantities.
  • The correlation functional and its derivative are found to be negligible in the auxiliary system for this relation.
  • The relation is exact up to the quadratic term in density variations from electron correlation.

Conclusions:

  • The derived relation offers a computationally efficient approach for modeling embedded electronic structures.
  • Neglecting correlation effects in the auxiliary system provides a valid approximation for practical FDET calculations.
  • This work facilitates improved electronic structure modeling of embedded species in complex systems.