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Title

On the resolution of identity Coulomb energy approximation in density functional theory

Authors
Skylaris, Chris-Kriton
Handy, Nicholas C.
Ioannou, Andrew G.
Spencer, Steven
Willetts, Andrew
Published in Journal of Molecular Structure (Theochem). 2000, vol. 501-502, p. 229-239
Abstract The Resolution of the Identity approximation for the Coulomb (RI-J) energy in Density Functional Theory improves the computational efficiency of large-scale calculations but requires the use of a second, or “auxiliary” basis set. We examine the performance of some of the existing auxiliary basis sets with a variety of basis sets and molecules. We determine the accuracy of the RI-J approximation for these basis sets and suggest criteria for the selection of combinations of basis set and auxiliary basis set.
Keywords RI-JDFTCoulombAuxiliary
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Research group Groupe Gagliardi
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SKYLARIS, Chris-Kriton et al. On the resolution of identity Coulomb energy approximation in density functional theory. In: Journal of Molecular Structure (Theochem), 2000, vol. 501-502, p. 229-239. https://archive-ouverte.unige.ch/unige:3528

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Deposited on : 2009-10-02

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