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Erschienen in:

2011 | OriginalPaper | Buchkapitel

7. Fragmentation Selection Strategies in Linear Scaling Methods

verfasst von : Zsolt Szekeres, Paul G. Mezey

Erschienen in: Linear-Scaling Techniques in Computational Chemistry and Physics

Verlag: Springer Netherlands

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Abstract

The chemical motivation and the role of molecular fragmentation schemes in various linear scaling quantum chemical computational methods are discussed, with special emphasis on fragmentation based on the properties of molecular electron densities. The special significance of functional groups in fragment selection, the concept and use of delocalized fragments, the “Procrustes Fragmentation” and “Multi-Procrustes Fragmentation” schemes, and the utility of trigonometric weighting in reducing potential errors due to the bias introduced by fragment selection are discussed. The special fragmentation possibilities implied by the Additive Fuzzy Density Fragmentation Principle, and their application in the context of the Adjustable Density Matrix Assembler (ADMA) method are also discussed.

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Vorheriges Kapitel Linear Scaling Methods Using Additive Fuzzy Density Fragmentation

Nächstes Kapitel Approximations of Long-Range Interactions in Fragment-Based Quantum Chemical Approaches

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Titel: Fragmentation Selection Strategies in Linear Scaling Methods
verfasst von: Zsolt Szekeres
Paul G. Mezey
Verlag: Springer Netherlands
Buch: Linear-Scaling Techniques in Computational Chemistry and Physics
Print ISBN: 978-90-481-2852-5

Electronic ISBN: 978-90-481-2853-2

Copyright-Jahr: 2011
DOI: https://doi.org/10.1007/978-90-481-2853-2_7

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