Adaptive regularized self-consistent field iteration with exact hessian for electronic structure calculation

SIAM Journal on Scientific Computing

Volumn 35, Issue 3, 2013, Pages

  Wen, Zaiwen ^a   Milzarek, Andre ^b   Ulbrich, Michael ^b   Zhang, Hongchao ^c  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^c LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

Density functional theory; Kohn Sham total energy minimization; Orthogonality constraints; Regularized SCF; Trust region methods

Indexed keywords

ELECTRONIC STRUCTURE; ITERATIVE METHODS; OPTIMIZATION;

DENSITY-FUNCTIONAL-THEORY; ENERGY MINIMIZATION; KOHN SHAMS; KOHN-SHAM TOTAL ENERGY MINIMIZATION; ORTHOGONALITY CONSTRAINTS; REGULARIZED SELF-CONSISTENT FIELD; SELF-CONSISTENT FIELD; SELF-CONSISTENT-FIELD ITERATIONS; TOTAL ENERGY; TRUST-REGION METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 84884933952     PISSN: 10648275     EISSN: 10957200     Source Type: Journal    
DOI: 10.1137/120894385     Document Type: Article

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