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Fragmentation Selection Strategies in Linear Scaling Methods

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Linear-Scaling Techniques in Computational Chemistry and Physics

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 13))

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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Author information

Authors and Affiliations

  1. Laboratory of Theoretical Chemistry, Institute of Chemistry, Eotvos University of Budapest, H-1518, Budapest, Hungary

    Zsolt Szekeres

  2. Journal of Mathematical Chemistry, Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John’s, NL, Canada, A1B 3X7

    Paul G. Mezey (Canada Research Chair in Scientific Modeling and Simulation, Editor)

Authors
  1. Zsolt Szekeres
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  2. Paul G. Mezey
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Correspondence to Zsolt Szekeres .

Editor information

Editors and Affiliations

  1. Inst. Physical & Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, Warszawa, 50-370, Poland

    Robert Zalesny

  2. Institute of Organic &, Pharmaceutical Chemistry, National Hellenic Research Foundation, Vas. Constantinou Ave. 48, Athens, 116 35, Greece

    Manthos G. Papadopoulos

  3. Dept. Chemistry, University of Saskatchewan, Saskatoon, S7N 0W0, Saskatchewan, Canada

    Paul G. Mezey

  4. Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

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Szekeres, Z., Mezey, P.G. (2011). Fragmentation Selection Strategies in Linear Scaling Methods. In: Zalesny, R., Papadopoulos, M., Mezey, P., Leszczynski, J. (eds) Linear-Scaling Techniques in Computational Chemistry and Physics. Challenges and Advances in Computational Chemistry and Physics, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2853-2_7

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