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arXiv · 1303.3847

Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange

Jonathan E. Moussa
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Abstract

The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as $\mathcal{O}(n^5)$ operations and $\mathcal{O}(n^3)$ memory for $n$ electrons. We derive a new algorithm that reduces its scaling to $\mathcal{O}(n^3)$ operations and $\mathcal{O}(n^2)$ memory using controlled approximations and a new self-consistent field that approximates Brueckner coupled-cluster doubles (BCCD) theory with RPA+SOSEX, referred to as Brueckner RPA (BRPA) theory. The algorithm comparably reduces the scaling of second-order M$\mathrm{{\o}}$ller-Plesset (MP2) perturbation theory with smaller cost prefactors than RPA+SOSEX. Within a semiempirical model, we study H$_2$ dissociation to test accuracy and H$_n$ rings to verify scaling.

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Jonathan E. Moussa. 2013-03-15. Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange. https://doi.org/10.1063/1.4855255

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