KE_GGA

Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• FUNCTIONAL

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

activates the functional [Edit on GitHub]

FUNCTIONAL: enum = LLP

Usage: FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)

Valid values:

• OL1 Uses first Ou-Yang and Levy functional, currently not producing correct results

• OL2 Uses second Ou-Yang and Levy functional, currently not producing correct results

• LLP Uses Lee, Lee, and Parr functional

• PW86 Uses Perdew and Wang’s 1986 functional

• PW91 Uses Perdew and Wang’s 1991 functional

• LC Uses Lembarki and Chermette functional

• T92 Uses Thakkar functional

• PBE Uses the 1996 functional of Perdew, Burke and Ernzerhof

Which one of the KE_GGA functionals should be used [Edit on GitHub]