# Libxc: A library of exchange and correlation functionals for density functional theory

@article{Marques2012LibxcAL, title={Libxc: A library of exchange and correlation functionals for density functional theory}, author={Miguel A. L. Marques and Micael J. T. Oliveira and Tobias Burnus}, journal={Comput. Phys. Commun.}, year={2012}, volume={183}, pages={2272-2281} }

Abstract The central quantity of density functional theory is the so-called exchange–correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these… Expand

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#### References

SHOWING 1-10 OF 307 REFERENCES

Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

- Mathematics, Computer Science
- Comput. Phys. Commun.
- 2008

A computer package designed to generate and test norm-conserving pseudo-potential files suitable for the most widely used ab-initio packages and, besides the standard non-relativistic Hamann and Troullier–Martins potentials, it can generate pseudo- Potentials using the relativistic and semi-core extensions to the Troulliers scheme. Expand

A self‐contained and portable density functional theory library for use in Ab Initio quantum chemistry programs

- Mathematics, Computer Science
- J. Comput. Chem.
- 2007

An extensive set of automatic test routines are developed to facilitate functional and derivative testing with respect to the implementation correctness and numerical stability and a program for automatic code generation from analytical formulas that uses only freely available tools is presented. Expand

Empirical functionals for reduced-density-matrix-functional theory

- Physics
- 2008

We present fully empirical exchange-correlation functionals to be used within reduced-density-matrix-functional theory (RDMFT). These are of the popular $J\text{\ensuremath{-}}K$ form [involving only… Expand

First-principles computation of material properties: the ABINIT software project

- Computer Science
- 2002

ABINITv3.0 is described, in which freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code. Expand

Jacob’s ladder of density functional approximations for the exchange-correlation energy

- Chemistry
- 2001

The ground-state energy and density of a many-electron system are often calculated by Kohn-Sham density functional theory. We describe a ladder of approximations for the exchange-correlation energy… Expand

Explicit local exchange-correlation potentials

- Physics
- 1971

The possibilities of the Hohenberg-Kohn-Sham local density theory are explored in view of recent advances in the theory of the interacting electron gas. The authors discuss and provide numerical data… Expand

Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids

- Physics
- 2009

One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are… Expand

Functional form of the generalized gradient approximation for exchange: The PBE α functional

- Physics
- 2007

A functional form for the exchange enhancement in the generalized gradient approximation within density-functional theory is given. It satisfies the constraints used to construct the… Expand

The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems.

- Medicine, Chemistry
- The Journal of chemical physics
- 2004

The four free parameters in PBE theory are optimized against experimental atomic data and the van der Waals interaction properties of Ne(2), leading to the xPBE extended functional, which significantly outperforms PBE for thermochemical properties and significantly enlarges the field of applications available for pure DFT. Expand

Self-interaction correction to density-functional approximations for many-electron systems

- Physics
- 1981

exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron… Expand