2009/09/16 by Maria Hellgren, Ulf von Barth · 1 citation
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Correlation #Density functional theory #Energy (signal processing) #Kernel (algebra) #Mathematics #Molecule #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #Statistical physics #Time-dependent density functional theory #Work (physics) #cond-mat.mes-hall #physics.chem-ph #van der Waals force
paper · pdf · doi:10.1063/1.3290947
6 pages, 2 figures
arxiv created 2009/09/16 · openalex publication_date 2010/01/22 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
In this work we studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory. Correlation energies have been calculated for a number of different atoms showing excellent agreement with results from more sophisticated methods. These results lose little accuracy by approximating the EXX kernel by its static value, a procedure which enormously simplifies the calculations. The correlation potential, obtained by taking the functional derivative with respect to the density, turns out to be remarkably accurate for all atoms studied. This potential has been used to calculate ionization potentials, static polarizabilities, and van der Waals coefficients with results in close agreement with experiment.