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Density dependent embedding potentials for piecewise exact densities.

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Summary
This summary is machine-generated.

Frozen Density Embedding Theory (FDET) cannot perfectly reconstruct the exact ground-state electron density. This limitation arises because the theory

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Density Functional Theory

Background:

  • Frozen Density Embedding Theory (FDET) offers a method to approximate electron densities.
  • FDET represents the total electron density as a sum of two components: ρ1 and ρ2.

Purpose of the Study:

  • To investigate the limitations of FDET in accurately reproducing the exact ground-state electron density.
  • To determine if FDET can achieve the exact electron density under specific conditions.

Main Methods:

  • Analysis of the mathematical formulation of Frozen Density Embedding Theory.
  • Theoretical examination of the conditions under which FDET can represent the exact electron density.

Main Results:

  • It is demonstrated that FDET cannot yield the exact total ground-state electron density (ρvo).
  • This inability persists even when the arbitrary component (ρ2) is made equal to the exact density over a measurable volume.

Conclusions:

  • FDET has inherent limitations in achieving exact electron densities.
  • The findings have implications for subsystem approaches in density functional theory and related embedding methods.