Yearly Technical Report for DE-FG02-03ER46026

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We propose a unique, all-electron, thermodynamic density functional theory (DFT) code that directly predicts full or partial long-range order in crystalline (defected) solids and their effect on electronic properties via a first-principles mean-field theory, scales linear with number of atoms N per unit-cell [i.e. O(N), due to use of a mathematical-based screening in k-space], and addresses up to 1 million atoms using parallel architectures. Novel O(N) algorithms will be developed to permit this for an all-electron KKR Green's functional density-functional theory code.

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Johnson, Duane D. May 25, 2012.

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Description

We propose a unique, all-electron, thermodynamic density functional theory (DFT) code that directly predicts full or partial long-range order in crystalline (defected) solids and their effect on electronic properties via a first-principles mean-field theory, scales linear with number of atoms N per unit-cell [i.e. O(N), due to use of a mathematical-based screening in k-space], and addresses up to 1 million atoms using parallel architectures. Novel O(N) algorithms will be developed to permit this for an all-electron KKR Green's functional density-functional theory code.

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1 megabyte

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  • Report No.: DOE/ER/46026-4
  • Grant Number: FG02-03ER46026
  • DOI: 10.2172/1041051 | External Link
  • Office of Scientific & Technical Information Report Number: 1041051
  • Archival Resource Key: ark:/67531/metadc839957

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Creation Date

  • May 25, 2012

Added to The UNT Digital Library

  • May 19, 2016, 3:16 p.m.

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  • Dec. 2, 2016, 6:47 p.m.

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Johnson, Duane D. Yearly Technical Report for DE-FG02-03ER46026, report, May 25, 2012; United States. (digital.library.unt.edu/ark:/67531/metadc839957/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.