All-electron kohn-sham density functional theory on hierarchic finite element spaces

Journal of Computational Physics

Volumn 250, Issue , 2013, Pages 644-664

  Schauer, Volker ^a   Linder, Christian ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b Stanford University   (United States)

Author keywords

All electron calculations; Density functional theory; Finite elements; Kohn Sham equations; Nonlinear eigenvalue problem

Indexed keywords

BOND LENGTH; EIGENVALUES AND EIGENFUNCTIONS; ELECTROSTATICS; FINITE ELEMENT METHOD; INERT GASES; NONLINEAR EQUATIONS; POISSON EQUATION;

ALL-ELECTRON CALCULATION; DENSITY-FUNCTIONAL-THEORY; ELECTROSTATIC POTENTIALS; FINITE ELEMENT; FINITE ELEMENT SPACE; KOHN SHAM EQUATIONS; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; NONLINEAR EIGENVALUE PROBLEM; POLYNOMIAL ORDERINGS; REAL-SPACE;

DENSITY FUNCTIONAL THEORY;

EID: 84879591245     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2013.04.020     Document Type: Article

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