Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aemu_v1_0.tar.gz(923 Kbytes) | ||
---|---|---|

Manuscript Title: LIBXC: a library of exchange and correlation functionals for density functional theory | ||

Authors: Miguel A. L. Marques, Micael J. T. Oliveira, Tobias Burnus | ||

Program title: LIBXC | ||

Catalogue identifier: AEMU_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 183(2012)2272 | ||

Programming language: C with Fortran bindings. | ||

Computer: All. | ||

Operating system: All. | ||

RAM: 1Kb | ||

Keywords: Density functional theory, Density functionals, Local density approximation, Generalized gradient approximation, Hybrid functionals. | ||

PACS: 71.15.Mb, 31.15.E-. | ||

Classification: 7.3, 16.1. | ||

Nature of problem:Evaluation of the exchange-correlation energy functional and its derivatives. This is a fundamental part of any atomic, molecular, or solid-state code that uses density-functional theory. | ||

Solution method:The values of the energy functional and its derivatives are given in a real grid of mesh points. | ||

Running time:Typically much smaller than the remainder of the electronic structure code. The running time has a natural linear scaling with the number of grid points. |

Disclaimer | ScienceDirect | CPC Journal | CPC | QUB |