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Resolutions of the Coulomb Operator: VII. Evaluation of Long-Range Coulomb and Exchange Matrices



Resolutions of the Coulomb Operator: VII. Evaluation of Long-Range Coulomb and Exchange Matrices



Journal of Chemical Theory and Computation 9(2): 863-867



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.

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Accession: 058753738

Download citation: RISBibTeXText

PMID: 26588729

DOI: 10.1021/ct301110y


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