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in subjects: "Density-Function Theory"  
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Yearly Technical Report for DE-FG02-03ER46026

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 thi… more
Date: May 25, 2012
Creator: Johnson, Duane D.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
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Linearly Scaling 3D Fragment Method for Large-Scale Electronic Structure Calculations

Description: We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be… more
Date: July 1, 2008
Creator: Wang, Lin-Wang; Lee, Byounghak; Shan, Hongzhang; Zhao, Zhengji; Meza, Juan; Strohmaier, Erich et al.
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Applications of Single Reference Methods to Multi-Reference Problems

Description: Density functional theory is an efficient and useful method of solving single-reference computational chemistry problems, however it struggles with multi-reference systems. Modifications have been developed in order to improve the capabilities of density functional theory. In this work, density functional theory has been successfully applied to solve multi-reference systems with large amounts of non-dynamical correlation by use of modifications. It has also been successfully applied for geometr… more
Date: May 2015
Creator: Jeffrey, Chris C.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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