Turning on exchange and correlation in the dielectric function significantly reduces phonon frequencies for some metals. We consider three levels of description: the local density approximation (LDA), the generalized gradient approximation (GGA), and the nearly exact. Especially for the lower-density ...
fitted exchange-correlation termsLCGTO-DF methoddivide-and-conquer approachlinear combination of Gaussian-type orbitals density functional methodThe conventional linear combination of Gaussian-type orbitals (LCGTO) density functional (DF) method fits the exchange鈥揷orrelation (XC) potentials and energy ...