English

Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

Computational Physics 2017-10-25 v2 Numerical Analysis

Abstract

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 χ0\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.

Keywords

Cite

@article{arxiv.1704.03609,
  title  = {Cubic scaling algorithms for RPA correlation using interpolative separable density fitting},
  author = {Jianfeng Lu and Kyle Thicke},
  journal= {arXiv preprint arXiv:1704.03609},
  year   = {2017}
}

Comments

22 pages, 6 figures

R2 v1 2026-06-22T19:15:13.171Z