title: Optimization of effective atom centered potentials for london dispersion forces in density functional theory.
abstract: We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in standard density functional theory. Calibration of this long-range correction is performed using density functional perturbation theory and an arbitrary reference. Without any prior assignment of types and structures of molecular fragments, our corrected generalized gradient approximation density functional theory calculations yield correct equilibrium geometries and dissociation energies of argon-argon, benzene-benzene, graphite-graphite, and argon-benzene complexes.
authors.affiliation: Ecole Polytechnique Fédérale de Lausanne, Institut des Sciences et Ingénierie Chimiques, EPFL-BCH, CH-1015 Lausanne, Switzerland.
authors.forename: O Anatole
authors.initials: OA
authors.lastname: von Lilienfeld
authors.forename: Ivano
authors.initials: I
authors.lastname: Tavernelli
authors.forename: Ursula
authors.initials: U
authors.lastname: Rothlisberger
authors.forename: Daniel
authors.initials: D
authors.lastname: Sebastiani
mesh_terms: D001704:Biopolymers / Q000737:chemistry*; D003460:Crystallization; D008956:Models, Chemical; D011487:Protein Conformation; D055672:Static Electricity
chemical_list: D001704:Biopolymers