Relationships between charge density response functions, exchange holes and localized orbitals

@article{Mussard2015RelationshipsBC,
  title={Relationships between charge density response functions, exchange holes and localized orbitals},
  author={Bastien Mussard and J'anos G. 'Angy'an},
  journal={Computational and Theoretical Chemistry},
  year={2015},
  volume={1053},
  pages={44-52}
}
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References

SHOWING 1-10 OF 68 REFERENCES

On the exchange-hole model of London dispersion forces.

A connection could be established between the conventional fluctuating charge density model of London dispersion forces and the notion of the "exchange-hole dipole moment" shedding some light on the true nature of the approximations implicit in the Becke-Johnson model.

An approximate exchange-correlation hole density as a functional of the natural orbitals

The Fermi and Coulomb holes that can be used to describe the physics of electron correlation are calculated and analysed for a number of typical cases, ranging from prototype dynamical correlation to

Two functions of the density matrix and their relation to the chemical bond

We examine and compare two previously introduced functions of the one-particle density matrix that are suitable to represent its off-diagonal structure in a condensed form and that have illustrative

Analysis of the linear response function along the adiabatic connection from the Kohn–Sham to the correlated system

Careful calculations are performed to obtain the radial density–density response function for the He and the Be series. This is also done along the adiabatic connection of the density functional

Linear response and measures of electron delocalization in molecules

The concept of localization and delocalization in molecules is discussed in terms of the response of the electronic system to an external perturbation. It is argued that both the spatial organization

On the shape of spherically averaged Fermi-hole correlation functions in density functional theory. 1. Atomic systems

We have compared, for atomic systems, the spherically averaged Fermi-hole correlation function in the Hartree–Fock theory with the corresponding function employed in local density functional theory.

A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space.

These analyses clearly prove how DAFH orbitals well localized in Omega or Omega(') can be simply ignored in computing the EDFs and/or delta(Omega,Omega(')), and thus do not contribute to the chemical bonding between the two fragments.

Nonlinear electronic responses, Fukui functions and hardnesses as functionals of the ground‐state electronic density

The exact equations for the variations of the electronic density induced by an adiabatic external potential are derived to an arbitrary perturbation order in the framework of
...