Ab Initio Static Exchange-Correlation Kernel across Jacob's Ladder without Functional Derivatives.

ABSTRACT: The electronic exchange─correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an external perturbation. In this work, we present a formally exact methodology for the computation of the system specific static XC kernel exclusively within the framework of density functional theory (DFT) and without employing functional derivatives─no external input apart from the usual XC-functional is required. We compare our new results with exact quantum Monte Carlo (QMC) data for the archetypical uniform electron gas model under both ambient and warm dense matter conditions. This gives us unprecedented insights into the performance of different XC functionals,

SUBMITTER: Moldabekov Z 

PROVIDER: S-EPMC9979610 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature