Speaker
Description
Density Functional Theory (DFT) is a widely-used computational approach for investigating electronic properties of materials, relying heavily on the choice of appropriate exchange-correlation functionals. Among these functionals, the generalized gradient approximation (GGA) is widely used due to its effectiveness in capturing electron exchange-correlation effects beyond local approximations. However, calculating numerical functional derivatives directly from their definition is impractical, as it involves introducing separate delta-like perturbations and evaluating derivatives individually at every point in real space. In this poster, we present an efficient alternative approach to compute the functional derivatives of the spin-polarized exchange-correlation potential ($V_{xc}$) by taking advantage of already existing subroutines in the Yambo software. We demonstrate that accurate numerical functional derivatives can be obtained through numerical partial derivatives of $V_{xc}$. By appropriately combining those, we achieve high-accuracy functional derivatives of exchange-correlation potential suitable for spectral analyses and study of magnon interactions using GGA functionals.