# 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} }

## 5 Citations

### Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study

- ChemistryTheoretical Chemistry Accounts
- 2017

In this paper, we assess the ability of descriptors defined within the framework of the quantum theory of atoms-in-molecules to retrieve trans and cis structural effects in 42 d6 octahedral carbonyl…

### Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases

- Physics
- 2015

ABSTRACT We have investigated nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function to examine theoretical foundation of contemporary computational…

### Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase

- ChemistryRSC advances
- 2020

The QM/MM simulations followed by electron density feature analysis are carried out to deepen the understanding of the reaction mechanism of cephalosporin hydrolysis in the active site of the L1…

## References

SHOWING 1-10 OF 68 REFERENCES

### On the exchange-hole model of London dispersion forces.

- PhysicsThe Journal of chemical physics
- 2007

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

- Physics
- 2002

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

- Physics
- 2002

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

- Physics
- 2001

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

- Physics
- 2011

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

- Physics
- 1989

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.

- PhysicsThe Journal of chemical physics
- 2009

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

- Physics
- 1996

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…