2008/07/31 by Maria Hellgren, Ulf von Barth · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat.mes-hall
paper · pdf · doi:10.1103/physrevb.78.115107
published as Physical Review B 78, 115107 (2008) · 10 pages, 5 figures
openalex publication_date 2008/09/09 · arxiv created 2009/08/20 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We have calculated the frequency-dependent exact-exchange (EXX) kernel of time-dependent (TD) density-functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the linear density response function and obtained static polarizabilites, van der Waals coefficients, and correlation energies for all spherical spin-compensated atoms up to argon. Some discrete excitation energies have also been calculated for Be and Ne. As might be expected, the results of the TDEXX approximation are close to those of TD Hartree-Fock theory. In addition, correlation energies obtained by integrating over the strength of the Coulomb interaction turn out to be highly accurate.