title: Are we van der Waals ready?
abstract: We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.
authors.affiliation: COMP-Aalto University School of Science, PO Box 11100, 00076 Aalto, Finland. torbjorn.bjorkman@aalto.fi
authors.forename: T
authors.initials: T
authors.lastname: Björkman
authors.forename: A
authors.initials: A
authors.lastname: Gulans
authors.forename: A V
authors.initials: AV
authors.lastname: Krasheninnikov
authors.forename: R M
authors.initials: RM
authors.lastname: Nieminen
mesh_terms: D003198:Computer Simulation; D004548:Elasticity; D057927:Hydrophobic and Hydrophilic Interactions; D007287:Inorganic Chemicals / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D007287:Inorganic Chemicals