title: Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts.
abstract: Several density functional methods with corrections for long-range dispersion interactions are evaluated for their capabilities to describe the crystallographic lattice properties of a set of 26 high nitrogen-content salts relevant for energetic materials applications. Computations were done using methods that ranged from adding atom-atom dispersion corrections with environment-independent and environment-dependent coefficients, to methods that incorporate dispersion effects via dispersion-corrected atom-centered potentials (DCACP), to methods that include nonlocal corrections. Among the functionals tested, the most successful is the nonlocal optPBE-vdW functional of Klimeš and Michaelides that predicts unit cell volumes for all crystals of the reference set within the target error range of ±3% and gives individual lattice parameters with a mean average percent error of less than 0.81%. The DCACP, Grimme's D3, and Becke and Johnson's exchange-hole (XDM) methods, when used with the BLYP, PBE, and B86b functionals, respectively, are also quite successful at predicting the lattice parameters of the test set.
authors.affiliation: National Energy Technology Laboratory, United States Department of Energy, Pittsburgh, Pennsylvania 15236, United States.|Department of Chemical and Petroleum Engineering, University of Pittsburgh , Pittsburgh, Pennsylvania 15261, United States.
authors.forename: Dan C
authors.initials: DC
authors.lastname: Sorescu
authors.affiliation: United States Army Research Laboratory, RDRL-WML-B, Aberdeen Proving Ground, Maryland 21005-5066, United States.
authors.forename: Edward F C
authors.initials: EF
authors.lastname: Byrd
authors.affiliation: United States Army Research Laboratory, RDRL-WML-B, Aberdeen Proving Ground, Maryland 21005-5066, United States.
authors.forename: Betsy M
authors.initials: BM
authors.lastname: Rice
authors.affiliation: National Energy Technology Laboratory, United States Department of Energy, Pittsburgh, Pennsylvania 15236, United States.|Department of Chemical and Petroleum Engineering, University of Pittsburgh , Pittsburgh, Pennsylvania 15261, United States.|Department of Chemistry, University of Pittsburgh , Pittsburgh, Pennsylvania 15260, United States.
authors.forename: Kenneth D
authors.initials: KD
authors.lastname: Jordan