Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
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 operations and memory for electrons. We derive a new algorithm that reduces its scaling to operations and 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 Mller-Plesset (MP2) perturbation theory with smaller cost prefactors than RPA+SOSEX. Within a semiempirical model, we study H dissociation to test accuracy and H 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