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

A.C. Ihrig, J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler, V. Blum

Research output: Contribution to journalArticleScientificpeer-review

50 Citations (Scopus)
156 Downloads (Pure)

Abstract

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.
Original languageEnglish
Article number093020
Pages (from-to)1-20
JournalNew Journal of Physics
Volume17
Issue number9
DOIs
Publication statusPublished - 2015
MoE publication typeA1 Journal article-refereed

Keywords

  • electronic structure
  • exact exchange
  • hybrid functionals
  • linear scaling
  • many-body perturbation theory
  • resolution of identity

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