title: Self-consistent polarization density functional theory: application to argon.
abstract: We present a comprehensive set of results for argon, a case study in weak interactions, using the self-consistent polarization density functional theory (SCP-DFT). With minimal parametrization, SCP-DFT is found to give excellent results for the dimer interaction energy, the second virial coefficient, the liquid structure, and the lattice constant and cohesion energy of the face-centered cubic crystal compared to both accurate theoretical and experimental benchmarks. Thus, SCP-DFT holds promise as a fast, efficient, and accurate method for performing ab initio dynamics that include additional polarization and dispersion interactions for large, complex systems involving solvation and bond breaking.
authors.affiliation: Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.
authors.forename: Katie A
authors.initials: KA
authors.lastname: Maerzke
authors.forename: Garold
authors.initials: G
authors.lastname: Murdachaew
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Mundy
authors.forename: Gregory K
authors.initials: GK
authors.lastname: Schenter
authors.forename: J Ilja
authors.initials: JI
authors.lastname: Siepmann