English

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

Materials Science 2014-01-16 v6 Chemical Physics Computational Physics

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 O(n5)\mathcal{O}(n^5) operations and O(n3)\mathcal{O}(n^3) memory for nn electrons. We derive a new algorithm that reduces its scaling to O(n3)\mathcal{O}(n^3) operations and O(n2)\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\o\mathrm{{\o}}ller-Plesset (MP2) perturbation theory with smaller cost prefactors than RPA+SOSEX. Within a semiempirical model, we study H2_2 dissociation to test accuracy and Hn_n rings to verify scaling.

Keywords

Cite

@article{arxiv.1303.3847,
  title  = {Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange},
  author = {Jonathan E. Moussa},
  journal= {arXiv preprint arXiv:1303.3847},
  year   = {2014}
}

Comments

15 pages, 2 figures, 2 tables, 6 algorithms

R2 v1 2026-06-21T23:42:52.057Z