# Density Functionals of Chemical Bonding

@article{Putz2008DensityFO, title={Density Functionals of Chemical Bonding}, author={Mihai Viorel Putz}, journal={International Journal of Molecular Sciences}, year={2008}, volume={9}, pages={1050 - 1095} }

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global…

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## References

SHOWING 1-10 OF 172 REFERENCES

Kinetic-energy density functional: Atoms and shell structure.

- Physics, MedicinePhysical review. A, Atomic, molecular, and optical physics
- 1996

A nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure, which allows a better description of the nonlocal effects of the electron system.

Density Functional Theory of Electronic Structure

- Chemistry
- 1996

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density distribution n(r), instead of the many-electron wave function Ψ(r1,r2,r3,...).…

Recent progress in the field of electron correlation

- Physics
- 1994

Electron correlation plays an important role in determining the properties of physical systems, from atoms and molecules to condensed phases. Recent theoretical progress in the field has proven…

Classification of chemical bonds based on topological analysis of electron localization functions

- ChemistryNature
- 1994

THE definitions currently used to classify chemical bonds (in terms of bond order, covalency versus ionicity and so forth) are derived from approximate theories13 and are often imprecise. Here we…

Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes.

- Chemistry, MedicineFaraday discussions
- 2007

It is demonstrated that domain-average Fermi hole (DAFH) analysis, which has previously been used at the Hartree-Fock level, remains useful after the proper introduction of electron correlation, and provides further insight into the geometry dependence of the extent of electron sharing in polar and non-polar systems.

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

- Physics, MedicinePhysical review. B, Condensed matter
- 1988

Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.

An application of correlation energy density functionals to atoms and molecules

- Chemistry
- 1986

Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation…

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.

- Physics, MedicinePhysical review. B, Condensed matter
- 1992

A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.

Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences

- Physics
- 1998

Gradient corrections to the local spin density approximation for the exchange-correlation energy Exc are increasingly useful in quantum chemistry and solid state physics. We present elementary…

Non-Local Effects on Atomic and Molecular Correlation Energies Studied with A Gradient-Corrected Density Functional

- Chemistry, Physics
- 1987

A non-local density functional including gradient corrections has been recently developed by Langreth and Mehl (Phys.Rev. B28, 1809 (1983)), and by Hu and Langreth (preprint RU-85-011). We report on…