| Robust acceleration of self consistent field calculations for density functional theory. | |
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MedLine Citation:
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PMID: 21476745 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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We show that the type 2 Broyden secant method is a robust general purpose mixer for self consistent field problems in density functional theory. The Broyden method gives reliable convergence for a large class of problems and parameter choices. We directly mix the approximation of the electronic density to provide a basis independent mixing scheme. In particular, we show that a single set of parameters can be chosen that give good results for a large range of problems. We also introduce a spin transformation to simplify treatment of spin polarized problems. The spin transformation allows us to treat these systems with the same formalism as regular fixed point iterations. |
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Authors:
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K Baarman; T Eirola; V Havu |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 134 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2011 Apr |
Date Detail:
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Created Date: 2011-04-11 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 134109 Citation Subset: IM |
Affiliation:
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Department of Mathematics and Systems Analysis, Aalto University School of Science, Espoo, FinlandDepartment of Applied Physics, Aalto University School of Science, Espoo, Finland. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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