# Generalized Gradient Approximation Made Simple.

@article{Perdew1996GeneralizedGA, title={Generalized Gradient Approximation Made Simple.}, author={Perdew and Burke and Ernzerhof}, journal={Physical review letters}, year={1996}, volume={77 18}, pages={ 3865-3868 } }

Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform…

## 111,087 Citations

### Exchange-Correlation Functionals

- Physics
- 2015

Crucial for the application of the density functional theory in the framework of the Kohn-Sham ansatz is the knowledge of the exchange-correlation functional, which usually is formulated in terms of…

### Semilocal density functional obeying a strongly tightened bound for exchange

- PhysicsProceedings of the National Academy of Sciences
- 2015

This article presents a realistic “meta-GGA made very simple” (MGGA-MVS) for exchange that respects this optimal bound on the exchange energy, which no previous beyond-LSDA approximation satisfies.

### Hartree potential dependent exchange functional.

- PhysicsThe Journal of chemical physics
- 2016

The construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob's ladder classification of non-empirical density functionals.

### Simple meta-generalization of local density functionals

- Chemistry
- 2020

The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a…

### Two-dimensional limit of exchange-correlation energy functional approximations

- Physics
- 2000

We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character.…

### Connection between Hybrid Functionals and Importance of the Local Density Approximation.

- ChemistryThe journal of physical chemistry. A
- 2016

Why the inclusion of Fock exchange, and its long-range-corrected form, dominate over the generalized gradient corrections to enhance the quality of the fundamental gap and to enhance excitation-energy estimations is discussed.

### Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

- PhysicsJournal of chemical theory and computation
- 2018

A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

### Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model.

- PhysicsJournal of chemical theory and computation
- 2014

Two local gap models that are used in generalized gradient approximation (GGA) correlation functionals that satisfy numerous exact constraints for correlation energy are constructed.

### Derivation of a generalized gradient approximation: The PW91 density functional

- Physics
- 1998

Real-space analysis decomposes the exchange-correlation energy of a many-electron system into contributions from all possible interelectronic separations u. The density-gradient expansion of the…

### Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

- PhysicsJournal of chemical theory and computation
- 2015

The self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data.

## References

SHOWING 1-10 OF 13 REFERENCES

### ElectronicStructureof Solids‘91, edited Í by : P

- Ziescheand H. Eschrig(AkademieVerlag, Berlin,
- 1991

### J. Comput. Chem

- J. Comput. Chem
- 1997

### Phys. Rev. Lett. Phys. Rev. Lett

- Phys. Rev. Lett. Phys. Rev. Lett
- 1993

### Geometriesof NO, ClB and PC

- Chem. Soc. 101,
- 1979

### Phys. Rev. B

- Phys. Rev. B
- 1994

### Mol. Phys

- Mol. Phys
- 1996

### Permanent address: Department of Chemistry

- Permanent address: Department of Chemistry

### J. Chem. Phys

- J. Chem. Phys
- 1994