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Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

Publication ,  Journal Article
Ihrig, AC; Wieferink, J; Zhang, IY; Ropo, M; Ren, X; Rinke, P; Scheffler, M; Blum, V
Published in: New Journal of Physics
September 11, 2015

A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree-Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2-1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.

Duke Scholars

Published In

New Journal of Physics

DOI

ISSN

1367-2630

Publication Date

September 11, 2015

Volume

17

Issue

9

Related Subject Headings

  • Fluids & Plasmas
  • 51 Physical sciences
  • 02 Physical Sciences
 

Citation

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Ihrig, A. C., Wieferink, J., Zhang, I. Y., Ropo, M., Ren, X., Rinke, P., … Blum, V. (2015). Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics, 17(9). https://doi.org/10.1088/1367-2630/17/9/093020
Ihrig, A. C., J. Wieferink, I. Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler, and V. Blum. “Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory.” New Journal of Physics 17, no. 9 (September 11, 2015). https://doi.org/10.1088/1367-2630/17/9/093020.
Ihrig AC, Wieferink J, Zhang IY, Ropo M, Ren X, Rinke P, et al. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics. 2015 Sep 11;17(9).
Ihrig, A. C., et al. “Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory.” New Journal of Physics, vol. 17, no. 9, Sept. 2015. Scopus, doi:10.1088/1367-2630/17/9/093020.
Ihrig AC, Wieferink J, Zhang IY, Ropo M, Ren X, Rinke P, Scheffler M, Blum V. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics. 2015 Sep 11;17(9).
Journal cover image

Published In

New Journal of Physics

DOI

ISSN

1367-2630

Publication Date

September 11, 2015

Volume

17

Issue

9

Related Subject Headings

  • Fluids & Plasmas
  • 51 Physical sciences
  • 02 Physical Sciences