title: Performance of DFT Methods in Momentum Space: Quantum Similarity Measures versus Moments of Momentum.
abstract: The quality of momentum space electron densities obtained from a large array of density functionals is investigated through careful numerical comparison with the density obtained using reference CCSD calculations. Using a test set of 68 closed-shell molecules in their ground state and 77 different computational methods, including coupled cluster, MP2 perturbation theory, Hartree-Fock, and a total of 74 DFT functionals, including long-range corrected functionals, we confirm that DFT momentum densities generally show poorer agreement with the reference than MP2 densities. The performance of DFT functionals varies significantly with only 8 DFT functionals outperforming Hartree-Fock with respect to electron momentum densities and their spherically averaged counterparts.
authors.affiliation: Department of Inorganic and Physical Chemistry, Ghent University , Krijgslaan 281 (S3), 9000 Ghent, Belgium.
authors.forename: Jelle
authors.initials: J
authors.lastname: Vandenbussche
authors.affiliation: Department of Inorganic and Physical Chemistry, Ghent University , Krijgslaan 281 (S3), 9000 Ghent, Belgium.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Acke
authors.affiliation: Department of Inorganic and Physical Chemistry, Ghent University , Krijgslaan 281 (S3), 9000 Ghent, Belgium.
authors.forename: Patrick
authors.initials: P
authors.lastname: Bultinck