Taweetham LimpanuparbJosh MilthorpeAlistair P. RendellPeter M.W. GillAustralian National UniversityMahidol University2018-10-192018-10-192013-02-12Journal of Chemical Theory and Computation. Vol.9, No.2 (2013), 863-86715499626154996182-s2.0-84873635482https://repository.li.mahidol.ac.th/handle/20.500.14594/31553Use 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. © 2013 American Chemical Society.Mahidol UniversityChemistryComputer ScienceArticleSCOPUS10.1021/ct301110y