libxc5

Library of Exchange-Correlation Functionals

Description

LibXC is a library of exchange-correlation (XC) functionals for density-functional theory (DFT). The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by other codes. Supported XC functionals include:

* Local Density Approximation (LDA) functionals including Slater exchange,

and VWN, Perdew-Zunger or PADE correlation.

* Generalized Gradient Approximation (GGA) XC functionals including PBE,

PW91, BLYP, HCTH93, HCTH120, HCTH147, HCTH407, as well as B88 exchange and

LYP or P86 correlation.

* Hybrid XC functionals including B3LYP, PBE0, B97, X3LYP, BHANDH, HSE03

and HSE06.

* Meta-GGA XC functionals including TPSS, M05 and M06.

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Homepage

http://www.tddft.org/programs/octopus/wiki/index.php/Libxc

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