A cubic scaling algorithm for excited states calculations in particle–particle random phase approximation

Published

Journal Article

© 2017 Elsevier Inc. The particle–particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be suitable. It is thus desirable to reduce the computational cost of pp-RPA so that it can be efficiently applied to larger molecules and even solids. This paper introduces an O(N3) algorithm, where N is the number of orbitals, based on an interpolative separable density fitting technique and the Jacobi–Davidson eigensolver to calculate a few low-lying excitations in the pp-RPA framework. The size of the pp-RPA matrix can also be reduced by keeping only a small portion of orbitals with orbital energy close to the Fermi energy. This reduced system leads to a smaller prefactor of the cubic scaling algorithm, while keeping the accuracy for the low-lying excitation energies.

Full Text

Duke Authors

Cited Authors

  • Lu, J; Yang, H

Published Date

  • July 1, 2017

Published In

Volume / Issue

  • 340 /

Start / End Page

  • 297 - 308

Electronic International Standard Serial Number (EISSN)

  • 1090-2716

International Standard Serial Number (ISSN)

  • 0021-9991

Digital Object Identifier (DOI)

  • 10.1016/j.jcp.2017.03.055

Citation Source

  • Scopus