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arxiv: 1704.03609 · v2 · pith:KGLKNAP4new · submitted 2017-04-12 · ⚛️ physics.comp-ph · math.NA

Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

classification ⚛️ physics.comp-ph math.NA
keywords algorithmcorrelationcubicdensityfittingintegralinterpolativescaling
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We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in $\chi^0$ by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.

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