Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

Published

Journal Article

© 2017 Elsevier Inc. 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 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.

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