Programs 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_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 183(2012)2272|
|Programming language: C with Fortran bindings.|
|Operating system: All.|
|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.
The values of the energy functional and its derivatives are given in a real grid of mesh points.
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.
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