title: Semiclassical neutral atom as a reference system in density functional theory.
abstract: We use the asymptotic expansions of the semiclassical neutral atom as a reference system in density functional theory to construct accurate generalized gradient approximations (GGAs) for the exchange-correlation and kinetic energies without any empiricism. These asymptotic functionals are among the most accurate GGAs for molecular systems, perform well for solid state, and overcome current GGA state of the art in frozen density embedding calculations. Our results also provide evidence for the conjointness conjecture between exchange and kinetic energies of atomic systems.
authors.affiliation: Istituto Italiano di Tecnologia, Center for Biomolecular Nanotechnologies, Arnesano, Italy.
authors.forename: Lucian A
authors.initials: LA
authors.lastname: Constantin
authors.forename: E
authors.initials: E
authors.lastname: Fabiano
authors.forename: S
authors.initials: S
authors.lastname: Laricchia
authors.forename: F
authors.initials: F
authors.lastname: Della Sala