title: Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator.
abstract: We show that the long-range Ewald operator can be resolved as erf(ωr12)/r12 = ∑k ϕk*(r1) ϕk(r2), where ϕk is proportional to the product of a spherical Bessel function and a spherical harmonic. We demonstrate the use of this new resolution by calculating the long-range Coulomb energy of the nanodiamond crystallite C84H64 and the long-range exchange energy of the graphene C96H24. The resolution appears particularly effective for long-range exchange calculations.
authors.affiliation: Research School of Chemistry, Australian National University , Canberra ACT 0200, Australia.
authors.forename: Taweetham
authors.initials: T
authors.lastname: Limpanuparb
authors.affiliation: Research School of Chemistry, Australian National University , Canberra ACT 0200, Australia.
authors.forename: Peter M W
authors.initials: PM
authors.lastname: Gill