Scalable quantum mechanical simulation of large polymer systems

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Description

We describe a program for quantum mechanical calculations of very large hydrocarbon polymer systems. It is based on a new algorithmic approach to the quantum mechanical tight binding equations that naturally leads to a very efficient parallel implementation and that scales linearly with respect to the number of atoms. We get both very high single node performance as well as a significant parallel speedup on the SGI Origin 2000 parallel computer.

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7 p.

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Goedecker, S.; Hoisie, A.; Kress, J.; Lubeck, O. & Wasserman, H. August 1, 1997.

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Description

We describe a program for quantum mechanical calculations of very large hydrocarbon polymer systems. It is based on a new algorithmic approach to the quantum mechanical tight binding equations that naturally leads to a very efficient parallel implementation and that scales linearly with respect to the number of atoms. We get both very high single node performance as well as a significant parallel speedup on the SGI Origin 2000 parallel computer.

Physical Description

7 p.

Notes

OSTI as DE97007737

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  • Mannheim supercomputer conference, Mannheim (Germany), 19-21 Jun 1997

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  • Other: DE97007737
  • Report No.: LA-UR--97-1504
  • Report No.: CONF-9706112--2
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 516024
  • Archival Resource Key: ark:/67531/metadc697575

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  • August 1, 1997

Added to The UNT Digital Library

  • Aug. 14, 2015, 8:43 a.m.

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  • Feb. 26, 2016, 4:29 p.m.

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Goedecker, S.; Hoisie, A.; Kress, J.; Lubeck, O. & Wasserman, H. Scalable quantum mechanical simulation of large polymer systems, article, August 1, 1997; New Mexico. (digital.library.unt.edu/ark:/67531/metadc697575/: accessed August 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.