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Taweetham Limpanuparb, Josh Milthorpe, Alistair P. Rendell, Peter M.W. Gill
Journal of Chemical Theory and Computation 9(2), 863--867
Publication year: 2013

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.