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  • Salek, PawelKTH,Teoretisk kemi (author)

Linear-scaling implementation of molecular electronic self-consistent field theory

  • Article/chapterEnglish2007

Publisher, publication year, extent ...

  • AIP Publishing,2007
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:kth-16475
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-16475URI
  • https://doi.org/10.1063/1.2464111DOI

Supplementary language notes

  • Language:English
  • Summary in:English

Part of subdatabase

Classification

  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • QC 20100525
  • A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field (SCF) theories is presented and illustrated with applications to molecules consisting of more than 1000 atoms. The diagonalization bottleneck of traditional SCF methods is avoided by carrying out a minimization of the Roothaan-Hall (RH) energy function and solving the Newton equations using the preconditioned conjugate-gradient (PCG) method. For rapid PCG convergence, the Lowdin orthogonal atomic orbital basis is used. The resulting linear-scaling trust-region Roothaan-Hall (LS-TRRH) method works by the introduction of a level-shift parameter in the RH Newton equations. A great advantage of the LS-TRRH method is that the optimal level shift can be determined at no extra cost, ensuring fast and robust convergence of both the SCF iterations and the level-shifted Newton equations. For density averaging, the authors use the trust-region density-subspace minimization (TRDSM) method, which, unlike the traditional direct inversion in the iterative subspace (DIIS) scheme, is firmly based on the principle of energy minimization. When combined with a linear-scaling evaluation of the Fock/Kohn-Sham matrix (including a boxed fitting of the electron density), LS-TRRH and TRDSM methods constitute the linear-scaling trust-region SCF (LS-TRSCF) method. The LS-TRSCF method compares favorably with the traditional SCF/DIIS scheme, converging smoothly and reliably in cases where the latter method fails. In one case where the LS-TRSCF method converges smoothly to a minimum, the SCF/DIIS method converges to a saddle point.

Subject headings and genre

  • renormalization-group method
  • fast multipole method
  • density-matrix
  • hartree-fock
  • exchange matrix
  • convergence acceleration
  • large systems
  • basis-sets
  • computation
  • optimization

Added entries (persons, corporate bodies, meetings, titles ...)

  • Host, Stinne (author)
  • Thogersen, Lea (author)
  • Jorgensen, Poul (author)
  • Manninen, Pekka (author)
  • Olsen, Jeppe (author)
  • Jansik, Branislav (author)
  • Reine, Simen (author)
  • Pawlowski, Filip (author)
  • Tellgren, Erik (author)
  • Helgaker, Trygve (author)
  • Coriani, Sonia (author)
  • KTHTeoretisk kemi (creator_code:org_t)

Related titles

  • In:Journal of Chemical Physics: AIP Publishing126:11, s. 85-980021-96061089-7690

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