A MIA enhanced linear scaling approach to the computation of the exchange-correlation terms in DFT/LDA

B. Rousseau, C. Van Alsenoy, A. Peeters, F. Bogár, G. Paragi

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The Multiplicative Integral Approximation is applied in the linear scaling local density approximation density functional theory. Our method is a modified version of the algorithm of Stratmann et al. [Chem. Phys. Lett. 257 (1996) 213]. We suggest an alternative shell pair based selection scheme for the identification of non-negligible terms in the expression of charge density and exchange-correlation contribution of Kohn-Sham matrix together with an iterative update procedure for these quantities. These modifications enable us to implement the Multiplicative Integral Approach, which further reduces the computational cost. The linear scaling behaviour as well as the CPU time reduction is demonstrated on a test system containing up to 350 water molecules.

Original languageEnglish
Pages (from-to)41-50
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • Density functional theory/local density approximation
  • Exchange-correlation
  • Linear scaling

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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