Document Detail


The trust-region self-consistent field method in Kohn-Sham density-functional theory.
MedLine Citation:
PMID:  16229555     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The trust-region self-consistent field (TRSCF) method is extended to the optimization of the Kohn-Sham energy. In the TRSCF method, both the Roothaan-Hall step and the density-subspace minimization step are replaced by trust-region optimizations of local approximations to the Kohn-Sham energy, leading to a controlled, monotonic convergence towards the optimized energy. Previously the TRSCF method has been developed for optimization of the Hartree-Fock energy, which is a simple quadratic function in the density matrix. However, since the Kohn-Sham energy is a nonquadratic function of the density matrix, the local energy functions must be generalized for use with the Kohn-Sham model. Such a generalization, which contains the Hartree-Fock model as a special case, is presented here. For comparison, a rederivation of the popular direct inversion in the iterative subspace (DIIS) algorithm is performed, demonstrating that the DIIS method may be viewed as a quasi-Newton method, explaining its fast local convergence. In the global region the convergence behavior of DIIS is less predictable. The related energy DIIS technique is also discussed and shown to be inappropriate for the optimization of the Kohn-Sham energy.
Authors:
Lea Thøgersen; Jeppe Olsen; Andreas Köhn; Poul Jørgensen; Paweł Sałek; Trygve Helgaker
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  123     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2005 Aug 
Date Detail:
Created Date:  2005-10-18     Completed Date:  2007-07-11     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  074103     Citation Subset:  IM    
Affiliation:
Department of Chemistry, University of Arhus, DK-8000 Arhus C, Denmark. lea@chem.au.dk
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MeSH Terms
Descriptor/Qualifier:
Algorithms
Cadmium / chemistry
Chemistry, Physical / methods*
Computer Simulation
Models, Chemical
Models, Statistical
Models, Theoretical
Research Design
Software
Thermodynamics
Zinc / chemistry
Chemical
Reg. No./Substance:
7440-43-9/Cadmium; 7440-66-6/Zinc

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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