Yearly Technical Report for DE-FG02-03ER46026

Duane D. Johnson

关键词: ALGORITHMS;    ATOMS;    FUNCTIONALS;    MEAN-FIELD THEORY;    THERMODYNAMICS density-function theory;    KKR;    linear-scaling algorithm;    all-electron electronic-structure code;   

DOI  :  10.2172/1041051
RP-ID  :  DOE/ER/46026-4
PID  :  OSTI ID: 1041051
Others  :  TRN: US201215%%346

学科分类：材料科学（综合）

美国|英语

来源: SciTech Connect

【 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.