A Kohn-Sham equation solver based on hexahedral finite elements

Journal of Computational Physics

Volumn 231, Issue 8, 2012, Pages 3166-3180

  Fang, Jun ^a,c   Gao, Xingyu ^b   Zhou, Aihui ^a  

^a INSTITUTE OF COMPUTATIONAL MATHEMATICS AND SCIENTIFIC ENGINEERING COMPUTING   (China)

^b INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

^c UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Density functional theory; Eigenpair recovery; Hexahedral finite element; Kohn Sham equation; Local refinement; Modified mass lumping

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; FINITE ELEMENT METHOD; GROUND STATE; ITERATIVE METHODS; NANOSYSTEMS;

DENSITY-FUNCTIONAL-THEORY; EIGENPAIR RECOVERY; EIGENPAIRS; EQUATION SOLVERS; FINITE-ELEMENT DISCRETIZATION; HEXAHEDRAL FINITE ELEMENT; KOHN SHAM EQUATIONS; LOCAL REFINEMENT; MASS-LUMPING; MODIFIED MASS-LUMPING;

DENSITY FUNCTIONAL THEORY;

EID: 84857233828     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2011.12.043     Document Type: Article

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