Assessing Exchange-Correlation Functionals for Accurate Densities of Solids.

ABSTRACT: The success of Kohn-Sham density functional theory in predicting electronic properties from first-principles is key to its ubiquitous presence in condensed matter research. Central to this theory is the exchange-correlation functional, which can only be written in an approximate form using a handful of exact constraints. A recent criticism of these approximations is that they are designed to give an accurate description of the energy at the expense of a poor representation of the density, which is contrary to the spirit of density functional theory. These conclusions are drawn from studies of atoms or small molecules, where exact results are available. To shed light on this issue, we use the almost exact densities and energies of three prototypical solids (a semiconductor, silicon, an insu

SUBMITTER: Aouina A 

PROVIDER: S-EPMC11672669 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature