title: Resolutions of the Coulomb Operator: VII. Evaluation of Long-Range Coulomb and Exchange Matrices.
abstract: Use of the resolution of Ewald operator method for computing long-range Coulomb and exchange interactions is presented. We show that the accuracy of this method can be controlled by a single parameter in a manner similar to that used by conventional algorithms that compute two-electron integrals. Significant performance advantages over conventional algorithms are observed, particularly for high quality basis sets and globular systems. The approach is directly applicable to hybrid density functional theory.
authors.affiliation: Research School of Computer Science, Australian National University, ACT 0200, Australia.|Mahidol University International College, Mahidol University, Nakhonpathom 73170, Thailand.
authors.forename: Taweetham
authors.initials: T
authors.lastname: Limpanuparb
authors.affiliation: Research School of Computer Science, Australian National University, ACT 0200, Australia.
authors.forename: Josh
authors.initials: J
authors.lastname: Milthorpe
authors.affiliation: Research School of Computer Science, Australian National University, ACT 0200, Australia.
authors.forename: Alistair P
authors.initials: AP
authors.lastname: Rendell
authors.affiliation: Research School of Chemistry, Australian National University, ACT 0200, Australia.
authors.forename: Peter M W
authors.initials: PM
authors.lastname: Gill