Integrating the QMR method with first principles material science application code

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Description

First principles methods are used to aid the material designers and metallurgists in the investigation and design of new materials. These methods suffer from a divergent O(N{sup 3}) scaling which restricts the problem sizes that can be addressed. It will be demonstrated that the O(N{sup 3}) scaling problem can be overcome by employing real-space multiple scattering techniques to calculate the scattering properties, combined with the QMR algorithm. By incorporating the QMR method into our real-space multiple scattering code, we observed O(N) scaling for the large problem sizes of interest. This advancement will provide researchers with the necessary tools to treat ... continued below

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6 p.

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Nachtigal, N.M.; Shelton, W.A.; Stocks, G.M.; Nicholson, D.M.C. & Wang, Y. February 1, 1995.

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Description

First principles methods are used to aid the material designers and metallurgists in the investigation and design of new materials. These methods suffer from a divergent O(N{sup 3}) scaling which restricts the problem sizes that can be addressed. It will be demonstrated that the O(N{sup 3}) scaling problem can be overcome by employing real-space multiple scattering techniques to calculate the scattering properties, combined with the QMR algorithm. By incorporating the QMR method into our real-space multiple scattering code, we observed O(N) scaling for the large problem sizes of interest. This advancement will provide researchers with the necessary tools to treat large systems.

Physical Description

6 p.

Notes

OSTI as DE95007380

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  • 7. Society for Industrial and Applied Mathematics (SIAM) conference on parallel processing for scientific computing, San Francisco, CA (United States), 15-17 Feb 1995

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  • Other: DE95007380
  • Report No.: CONF-950212--5
  • Grant Number: AC05-84OR21400
  • Office of Scientific & Technical Information Report Number: 25040
  • Archival Resource Key: ark:/67531/metadc665563

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  • February 1, 1995

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  • June 29, 2015, 9:42 p.m.

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  • Jan. 19, 2016, 6:51 p.m.

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Nachtigal, N.M.; Shelton, W.A.; Stocks, G.M.; Nicholson, D.M.C. & Wang, Y. Integrating the QMR method with first principles material science application code, article, February 1, 1995; Tennessee. (digital.library.unt.edu/ark:/67531/metadc665563/: accessed August 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.