A trust region direct constrained minimization algorithm for the Kohn-Sham equation

SIAM Journal on Scientific Computing

Volumn 29, Issue 5, 2007, Pages 1854-1875

  Yang, Chao ^a   Meza, Juan C ^a   Wang, Lin Wang ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Constrained optimization; Kohn Sham total energy; Nonlinear eigenvalue problem; Trust region

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; GROUND STATE; ITERATIVE METHODS; NONLINEAR EQUATIONS; WAVE FUNCTIONS;

CONSTRAINED MINIMIZATION; ENERGY FUNCTIONS; KOHN SHAMS; KOHN-SHAM TOTAL ENERGY; MINIMIZATION ALGORITHMS; NONLINEAR EIGENVALUE PROBLEM; REGION-BASED; SELF-CONSISTENT FIELD; TOTAL ENERGY; TRUST REGION;

CONSTRAINED OPTIMIZATION;

EID: 41849151209     PISSN: 10648275     EISSN: None     Source Type: Journal    
DOI: 10.1137/060661442     Document Type: Conference Paper

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