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