Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

Journal Article (Journal Article)

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 χ 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. 0

Full Text

Duke Authors

Cited Authors

  • Lu, J; Thicke, K

Published Date

  • December 15, 2017

Published In

Volume / Issue

  • 351 /

Start / End Page

  • 187 - 202

Electronic International Standard Serial Number (EISSN)

  • 1090-2716

International Standard Serial Number (ISSN)

  • 0021-9991

Digital Object Identifier (DOI)

  • 10.1016/j.jcp.2017.09.012

Citation Source

  • Scopus