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Linear-scaling impl...
Linear-scaling implementation of molecular electronic self-consistent field theory
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- Salek, Pawel (författare)
- KTH,Teoretisk kemi
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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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(creator_code:org_t)
- AIP Publishing, 2007
- 2007
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 126:11, s. 85-98
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Nyckelord
- renormalization-group method
- fast multipole method
- density-matrix
- hartree-fock
- exchange matrix
- convergence acceleration
- large systems
- basis-sets
- computation
- optimization
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- art (ämneskategori)
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Till lärosätets databas
- Av författaren/redakt...
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Salek, Pawel
-
Host, Stinne
-
Thogersen, Lea
-
Jorgensen, Poul
-
Manninen, Pekka
-
Olsen, Jeppe
-
visa fler...
-
Jansik, Branisla ...
-
Reine, Simen
-
Pawlowski, Filip
-
Tellgren, Erik
-
Helgaker, Trygve
-
Coriani, Sonia
-
visa färre...
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Kungliga Tekniska Högskolan