title: A density functional for sparse matter.
abstract: Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems and biostructures. Density-functional theory (DFT), long since proven successful for dense matter, seems now to have come to a point, where useful extensions to sparse matter are available. In particular, a functional form, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401; Thonhauser et al 2007 Phys. Rev. B 76 125112), has been proposed for the nonlocal correlations between electrons and applied to various relevant molecules and materials, including to those layered systems like graphite, boron nitride and molybdenum sulfide, to dimers of benzene, polycyclic aromatic hydrocarbons (PAHs), doped benzene, cytosine and DNA base pairs, to nonbonding forces in molecules, to adsorbed molecules, like benzene, naphthalene, phenol and adenine on graphite, alumina and metals, to polymer and carbon nanotube (CNT) crystals, and hydrogen storage in graphite and metal-organic frameworks (MOFs), and to the structure of DNA and of DNA with intercalators. Comparison with results from wavefunction calculations for the smaller systems and with experimental data for the extended ones show the vdW-DF path to be promising. This could have great ramifications.
authors.affiliation: Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA.
authors.forename: D C
authors.initials: DC
authors.lastname: Langreth
authors.forename: B I
authors.initials: BI
authors.lastname: Lundqvist
authors.forename: S D
authors.initials: SD
authors.lastname: Chakarova-Käck
authors.forename: V R
authors.initials: VR
authors.lastname: Cooper
authors.forename: M
authors.initials: M
authors.lastname: Dion
authors.forename: P
authors.initials: P
authors.lastname: Hyldgaard
authors.forename: A
authors.initials: A
authors.lastname: Kelkkanen
authors.forename: J
authors.initials: J
authors.lastname: Kleis
authors.forename: Lingzhu
authors.initials: L
authors.lastname: Kong
authors.forename: Shen
authors.initials: S
authors.lastname: Li
authors.forename: P G
authors.initials: PG
authors.lastname: Moses
authors.forename: E
authors.initials: E
authors.lastname: Murray
authors.forename: A
authors.initials: A
authors.lastname: Puzder
authors.forename: H
authors.initials: H
authors.lastname: Rydberg
authors.forename: E
authors.initials: E
authors.lastname: Schröder
authors.forename: T
authors.initials: T
authors.lastname: Thonhauser