Yearly Technical Report for DE-FG02-03ER46026

Johnson, Duane D.

University of Illinois

关键词: Kkr;    Linear-Scaling Algorithm;    Functionals;    36 Materials Science;    Atoms;   

DOI  :  10.2172/1041051
RP-ID  :  DOE/ER/46026-4
RP-ID  :  FG02-03ER46026
RP-ID  :  1041051

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.