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Linear-scaling impl...
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Salek, PawelKTH,Teoretisk kemi
(författare)
Linear-scaling implementation of molecular electronic self-consistent field theory
- Artikel/kapitelEngelska2007
Förlag, utgivningsår, omfång ...
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AIP Publishing,2007
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-16475
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-16475URI
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https://doi.org/10.1063/1.2464111DOI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20100525
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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.
Ämnesord och genrebeteckningar
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renormalization-group method
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fast multipole method
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density-matrix
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hartree-fock
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exchange matrix
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convergence acceleration
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large systems
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basis-sets
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computation
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optimization
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Host, Stinne
(författare)
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Thogersen, Lea
(författare)
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Jorgensen, Poul
(författare)
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Manninen, Pekka
(författare)
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Olsen, Jeppe
(författare)
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Jansik, Branislav
(författare)
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Reine, Simen
(författare)
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Pawlowski, Filip
(författare)
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Tellgren, Erik
(författare)
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Helgaker, Trygve
(författare)
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Coriani, Sonia
(författare)
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KTHTeoretisk kemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Chemical Physics: AIP Publishing126:11, s. 85-980021-96061089-7690
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Till lärosätets databas
- Av författaren/redakt...
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Salek, Pawel
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Host, Stinne
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Thogersen, Lea
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Jorgensen, Poul
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Manninen, Pekka
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Olsen, Jeppe
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visa fler...
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Jansik, Branisla ...
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Reine, Simen
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Pawlowski, Filip
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Tellgren, Erik
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Helgaker, Trygve
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Coriani, Sonia
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visa färre...
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Journal of Chemi ...
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Kungliga Tekniska Högskolan