A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations

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We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.

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Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan & Wang, Lin-Wang July 11, 2008.

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Description

We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.

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  • Journal Name: Journal of Physcis: Condensed Matter; Journal Volume: 20; Related Information: Journal Publication Date: 2008

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  • Report No.: LBNL-724E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 935708
  • Archival Resource Key: ark:/67531/metadc895960

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  • July 11, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 8, 2016, 1:10 p.m.

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Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan & Wang, Lin-Wang. A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations, article, July 11, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc895960/: accessed September 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.